Ethyl (1S,2R,3R,5R)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate

CAS

959745-87-0

Catalog Number

ACM959745870

Category

Other Products

Molecular Weight

271.31

Molecular Formula

C13H21NO5

MSDS COA Spec Sheet

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Specification

Synonyms

AGN-PC-01A9B0, 959745-87-0, 959745-88-1, all-cis-2-tert-Butoxycarbonylamino-6-oxa-bicyclo[3.1.0]hexane-3-carboxylic acid ethyl ester, 959745-75-6, ethyl (1R,2R,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate, Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate, Ethyl (1S*,2R*,3S*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate

IUPAC Name

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate

Canonical SMILES

CCOC(=O)C1CC2C(C1NC(=O)OC(C)(C)C)O2

InChI Key

BVJJICVWJDHURF-UHFFFAOYSA-N

Boiling Point

374.8ºC at 760 mmHg

Flash Point

180.5ºC

Density

1.18g/cm³

Exact Mass

271.14200

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The molecular formula is C13H21NO5.

What is the molecular weight of Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The molecular weight is 271.31 g/mol.

What is the IUPAC name of Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name is ethyl (1S,2R,3R,5R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

What is the InChI of Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The InChI is InChI=1S/C13H21NO5/c1-5-17-11(15)7-6-8-10(18-8)9(7)14-12(16)19-13(2,3)4/h7-10H,5-6H2,1-4H3,(H,14,16)/t7-,8-,9-,10-/m1/s1.

How many hydrogen bond donor counts does Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate have?

It has 1 hydrogen bond donor count.

What is the XLogP3-AA value of Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The XLogP3-AA value is 1.7.

How many hydrogen bond acceptor counts does Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate have?

It has 5 hydrogen bond acceptor counts.

What is the topological polar surface area of Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate?

The topological polar surface area is 77.2 Å².

How many rotatable bond counts does Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate have?

It has 6 rotatable bond counts.

Is Ethyl (1S*,2R*,3R*,5R*)-2-(tert-butoxycarbonylamino)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylate a canonicalized compound?

Yes, the compound is canonicalized.

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