ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C10H17NO2 — CID 53486407

IUPACethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyBFZUEHILBXRWGT-CIUDSAMLSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds2

About ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 53486407) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID53486407
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyBFZUEHILBXRWGT-CIUDSAMLSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate
CID 67080120
ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate hydrochloride
CID 72183111
rac-(1R,3aR,6aS)-octahydrocyclopenta(c)pyrrole-1-carboxylic acid hydrochloride
CID 132372773
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
CID 137951908
(1S,3aR,6aS)-Octahydrocyclopenta(c)pyrrole-1-carboxylic acid
CID 16244073
methyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 16244076
(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 59428239
ethyl (3S)-2-azaspiro[4.4]nonane-3-carboxylate
CID 129795851
4-Fluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11816138
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 13345331
ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 59519618
(3S)-3beta,4beta-(3,3-Difluoropropane-1,3-diyl)-L-proline ethyl ester
CID 59519888

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 53486407) is ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21.
What is the InChIKey of ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is BFZUEHILBXRWGT-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 53486407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).