CAS
9075-99-4 Purity
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9075-99-4 Purity
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(3Ar,6as)-1-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrol-2-ium carboxyformate
CAS
907606-68-2
Catalog Number
ACM907606682
Category
Other Products
Molecular Weight
301.335520 [g/mol]
Molecular Formula
C14H23NO6
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Specification
Synonyms
(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate, 907606-68-2, SureCN1569384, CTK8C5244, ANW-74900, AKOS016000239, AK-87947, KB-205428
IUPAC Name
tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
Canonical SMILES
CC(C)(C)OC(=O)C1C2CCCC2CN1.C(=O)(C(=O)O)O
InChI Key
ZCTXDLWZMFBZEV-PUBMXKGKSA-N
EC Number
618-641-5
Exact Mass
301.15300
H-Bond Acceptor
7
H-Bond Donor
3
What is the molecular formula of the compound with PubChem CID 67080120?
The molecular formula is C14H23NO6.
What are the synonyms of the compound?
The synonyms include 907606-68-2, (1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate, and tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate; oxalic acid.
What is the molecular weight of the compound?
The molecular weight is 301.34 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate; oxalic acid.
What is the InChIKey of the compound?
The InChIKey is ZCTXDLWZMFBZEV-PUBMXKGKSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 3 hydrogen bond donor counts.
What is the hydrogen bond acceptor count of the compound?
The compound has 7 hydrogen bond acceptor counts.
What is the exact mass of the compound?
The exact mass is 301.15253745 g/mol.
How many defined atom stereocenters does the compound have?
The compound has 3 defined atom stereocenters.
What is the topological polar surface area of the compound?
The topological polar surface area is 113 Ų.
Upstream Synthesis Route 1
- 540-88-5
- 144-62-7
- 907606-68-2
Reference: [1] Patent: WO2010/8828, 2010, A2, . Location in patent: Page/Page column 96-98
Upstream Synthesis Route 2
- 540-88-5
- 1205676-44-3
- 144-62-7
- 907606-68-2
Reference: [1] Patent: US2014/94616, 2014, A1, . Location in patent: Paragraph 0155
Upstream Synthesis Route 3
- 1227704-10-0
- 144-62-7
- 75-65-0
- 907606-68-2
Reference: [1] Patent: US2007/87973, 2007, A1, . Location in patent: Page/Page column 43-44
Upstream Synthesis Route 4
- 1227704-10-0
- 144-62-7
- 75-65-0
- 907606-68-2
Reference: [1]Patent: US2007/87973,2007,A1 .Location in patent: Page/Page column 43-44
Downstream Synthesis Route 1
- 907606-68-2
- 714194-68-0
Reference: [1]Patent: US2007/87973,2007,A1 .Location in patent: Page/Page column 44; 45
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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