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

C10H16FNO2 — CID 90144493

IUPACethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NCC2C(F)CC[C@@H]21
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-KRTGUUSXSA-N
MW201.24 g/mol
LogP0.89
Rot. Bonds2

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

ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 90144493) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID90144493
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Nameethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1NCC2C(F)CC[C@@H]21
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-KRTGUUSXSA-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)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 90144493) is ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1NCC2C(F)CC[C@@H]21.
What is the InChIKey of ethyl (3S,3aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is AVHHMLIAGNLFRA-KRTGUUSXSA-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)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
ethyl (3S,3aS)-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)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 90144493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).