1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

C13H15ClFNO2 — CID 82214513

IUPAC1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C13H15ClFNO2/c14-11(9-3-5-10(15)6-4-9)8-16-7-1-2-12(16)13(17)18/h3-6,11-12H,1-2,7-8H2,(H,17,18)
InChIKeyPMZAHAHLWLTATO-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.65
Rot. Bonds4

About 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 82214513) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID82214513
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C13H15ClFNO2/c14-11(9-3-5-10(15)6-4-9)8-16-7-1-2-12(16)13(17)18/h3-6,11-12H,1-2,7-8H2,(H,17,18)
InChIKeyPMZAHAHLWLTATO-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122036591
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441261
1-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216732
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[2-(4-acetamidophenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216330
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909049
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 82214513) is 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(Cl)c1ccc(F)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PMZAHAHLWLTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-11(9-3-5-10(15)6-4-9)8-16-7-1-2-12(16)13(17)18/h3-6,11-12H,1-2,7-8H2,(H,17,18).
What are the key properties of 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82214513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).