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

C10H16FNO2 — CID 59519618

IUPACethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@H]2F
InChIInChI=1S/C10H16FNO2/c1-2-14-10(13)9-6-3-4-8(11)7(6)5-12-9/h6-9,12H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyAVHHMLIAGNLFRA-JBDRJPRFSA-N
MW201.24 g/mol
LogP0.89
Rot. Bonds2

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

ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 59519618) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID59519618
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Nameethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@H]2F
InChIInChI=1S/C10H16FNO2/c1-2-14-10(13)9-6-3-4-8(11)7(6)5-12-9/h6-9,12H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyAVHHMLIAGNLFRA-JBDRJPRFSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,3aS,6S,6aR)-6-fluoro-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
(1S,3aR,6aS)-Ethyl octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 53486407
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
4,4-Difluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11229271
4-Fluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11816138
methyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 13345331
(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,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 59519618) is ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NC[C@H]2[C@@H]1CC[C@@H]2F.
What is the InChIKey of ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is AVHHMLIAGNLFRA-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-2-14-10(13)9-6-3-4-8(11)7(6)5-12-9/h6-9,12H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 201.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 59519618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).