1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C13H15ClFNO2 — CID 114867000

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO2/c1-8-11(13(17)18)4-5-16(8)7-9-6-10(14)2-3-12(9)15/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyGASFEXBEFONTTP-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.77
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 114867000) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID114867000
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO2/c1-8-11(13(17)18)4-5-16(8)7-9-6-10(14)2-3-12(9)15/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyGASFEXBEFONTTP-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
2-(4-Chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 64065321
1-Benzyl-3-fluoropyrrolidine-3-carboxylic acid
CID 84028397
1-[2-Amino-1-(2-chloro-phenyl)-ethyl]-pyrrolidine-3-carboxylic acid
CID 44890920
1-[2-Amino-1-(4-chlorophenyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 44890922
1-[(1S)-1-(4-Chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 137944269
(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 164633269
(2S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 164636103
3-[(3R)-3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propanoic acid
CID 171359057
1-[(3-Chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 24904578
(3R)-1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875750
(3S)-1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875752

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 114867000) is 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GASFEXBEFONTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-8-11(13(17)18)4-5-16(8)7-9-6-10(14)2-3-12(9)15/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114867000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).