(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid

C12H11FN2O2 — CID 94917986

IUPAC(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H11FN2O2/c13-10-5-8(6-14)1-2-11(10)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)/t9-/m0/s1
InChIKeyOKLSAKLXOGFNEW-VIFPVBQESA-N
MW234.23 g/mol
LogP1.61
Rot. Bonds2

About (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 94917986) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID94917986
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H11FN2O2/c13-10-5-8(6-14)1-2-11(10)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)/t9-/m0/s1
InChIKeyOKLSAKLXOGFNEW-VIFPVBQESA-N
XLogP1.61
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
(3R)-1-(4-cyano-2-fluorophenyl)-N-ethyl-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 129487311
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 94917986) is (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1.
What is the InChIKey of (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OKLSAKLXOGFNEW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-10-5-8(6-14)1-2-11(10)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94917986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).