6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid

C17H22FNO2 — CID 54024715

IUPAC6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
SMILESCN1C[C@H](CC=CCCC(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyLBIZRXFWHFSQBB-GOEBONIOSA-N
MW291.37 g/mol
LogP3.28
Rot. Bonds6

About 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid

6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 54024715) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
PubChem CID54024715
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
SMILESCN1C[C@H](CC=CCCC(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyLBIZRXFWHFSQBB-GOEBONIOSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic 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

1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}-3-methylbutanoic acid
CID 501058
2-(3-Phenylpyrrolidin-1-yl)acetic acid
CID 45791016
1-Methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136
(3S*,4S*)-1-[3-(4-fluorophenyl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72907793
3-[2-[(2,6-Difluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 118734962
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
rac-(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carboxylic acid hydrochloride
CID 121552981
5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid
CID 129398262
1-[1-(2,5-Difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid hydrochloride
CID 65066698

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid (CID 54024715) is 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid is CN1C[C@H](CC=CCCC(=O)O)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is LBIZRXFWHFSQBB-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 54024715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).