2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene

C21H24FNO2 — CID 144818766

IUPAC2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene
SMILESO=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1cccc(F)c1.c1ccccc1
InChIInChI=1S/C15H18FNO2.C6H6/c16-13-3-1-2-10(4-13)15(19)9-17-7-11-5-14(18)6-12(11)8-17;1-2-4-6-5-3-1/h1-4,11-12,14,18H,5-9H2;1-6H/t11-,12+,14?;
InChIKeyXLNWGMNVYVULTF-IEVOETTMSA-N
MW341.43 g/mol
LogP3.40
Rot. Bonds3

About 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene

2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene (PubChem CID 144818766) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene
PubChem CID144818766
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene
SMILESO=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1cccc(F)c1.c1ccccc1
InChIInChI=1S/C15H18FNO2.C6H6/c16-13-3-1-2-10(4-13)15(19)9-17-7-11-5-14(18)6-12(11)8-17;1-2-4-6-5-3-1/h1-4,11-12,14,18H,5-9H2;1-6H/t11-,12+,14?;
InChIKeyXLNWGMNVYVULTF-IEVOETTMSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene 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 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene?
The IUPAC name of 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene (CID 144818766) is 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene.
What is the SMILES notation for 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene?
The canonical SMILES for 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene is O=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1cccc(F)c1.c1ccccc1.
What is the InChIKey of 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene?
The InChIKey is XLNWGMNVYVULTF-IEVOETTMSA-N. The full InChI is InChI=1S/C15H18FNO2.C6H6/c16-13-3-1-2-10(4-13)15(19)9-17-7-11-5-14(18)6-12(11)8-17;1-2-4-6-5-3-1/h1-4,11-12,14,18H,5-9H2;1-6H/t11-,12+,14?;.
What are the key properties of 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene?
2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene has a molecular weight of 341.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene is sourced from PubChem (CID 144818766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).