(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide

C13H17FN2O2 — CID 164631104

IUPAC(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@H](O)[C@@H](F)C2)cc1
InChIInChI=1S/C13H17FN2O2/c1-2-9-3-5-10(6-4-9)15-13(18)16-7-11(14)12(17)8-16/h3-6,11-12,17H,2,7-8H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyLYAVZVPOQSAWPX-RYUDHWBXSA-N
MW252.29 g/mol
LogP1.80
Rot. Bonds2

About (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide

(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 164631104) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
PubChem CID164631104
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@H](O)[C@@H](F)C2)cc1
InChIInChI=1S/C13H17FN2O2/c1-2-9-3-5-10(6-4-9)15-13(18)16-7-11(14)12(17)8-16/h3-6,11-12,17H,2,7-8H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyLYAVZVPOQSAWPX-RYUDHWBXSA-N
XLogP1.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide 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 (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide (CID 164631104) is (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide is CCc1ccc(NC(=O)N2C[C@H](O)[C@@H](F)C2)cc1.
What is the InChIKey of (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is LYAVZVPOQSAWPX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-9-3-5-10(6-4-9)15-13(18)16-7-11(14)12(17)8-16/h3-6,11-12,17H,2,7-8H2,1H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 252.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 164631104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).