3,4-Oxazolidinedicarboxylicacid,2,2-dimethyl-,3-(1,1-dimethylethyl)4-methyl ester,(4R)-

Name: 3,4-Oxazolidinedicarboxylicacid,2,2-dimethyl-,3-(1,1-dimethylethyl)4-methyl ester,(4R)-
SKU: ACM95715869
Rating: 5 (1 reviews)

CAS

95715-86-9

Catalog Number

ACM95715869

Category

Other Products

Molecular Weight

259.3

Molecular Formula

C₁₂H₂₁NO₅

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Specification

Synonyms

Methyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate, 95715-86-9, Methyl (R)-(+)-3-Boc-2,2-dimethyl-4-oxazolidinecarboxylate, (R)-3-tert-Butyl 4-methyl 2,2-dimethyloxazolidine-3,4-dicarboxylate, AC1LELLR, SureCN121419, 458937_ALDRICH, MolPort-001-769-165, OR5403, ZINC00056912, AKOS015893990, AK136639, AM804613, BP-12795, KB-210151, FT-0663930, FT-0694670, I04-8493, I14-36127, (4R)-2,2-Dimethyl-3,4-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) 4-Methyl Ester

IUPAC Name

3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

Canonical SMILES

CC1(N(C(CO1)C(=O)OC)C(=O)OC(C)(C)C)C

InChI Key

ZNBUXTFASGDVCL-MRVPVSSYSA-N

Boiling Point

309.7ºC at 760mmHg

Flash Point

141.1ºC

Density

1.107g/cm³

Appearance

liquid

Exact Mass

259.14200

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Safety Description

26-36/37/39-36

What is the PubChem CID of the chemical?

The PubChem CID of the chemical is 688220.

What is the molecular formula of the chemical?

The molecular formula of the chemical is C12H21NO5.

What is the molecular weight of the chemical?

The molecular weight of the chemical is 259.30 g/mol.

What is the IUPAC name of the chemical?

The IUPAC name of the chemical is 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate.

What is the InChI of the chemical?

The InChI of the chemical is InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m1/s1.

What is the InChIKey of the chemical?

The InChIKey of the chemical is ZNBUXTFASGDVCL-MRVPVSSYSA-N.

What is the canonical SMILES of the chemical?

The canonical SMILES of the chemical is CC1(N(C(CO1)C(=O)OC)C(=O)OC(C)(C)C).

What is the CAS number of the chemical?

The CAS number of the chemical is 95715-86-9.

What is the XLogP3-AA value of the chemical?

The XLogP3-AA value of the chemical is 1.4.

How many hydrogen bond donor counts does the chemical have?

The chemical has 0 hydrogen bond donor counts.

Upstream Synthesis Route 1

2766-43-0
77-76-9

95715-86-9

Reference: [1]Beilstein Journal of Organic Chemistry,2017,vol. 13,p. 106 - 110

Downstream Synthesis Route 1

95715-86-9

108149-63-9

Reference: [1] Patent: WO2005/87700, 2005, A2, . Location in patent: Page/Page column 322

Downstream Synthesis Route 2

95715-86-9

102308-32-7

Reference: [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 179 - 182

Downstream Synthesis Route 3

95715-86-9

108149-63-9

Reference: [1]Patent: WO2005/87700,2005,A2 .Location in patent: Page/Page column 322

* For details of the synthesis route, please refer to the original source to ensure accuracy.