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

C12H13ClFNO2 — CID 114850863

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO2/c13-9-4-3-8(10(14)6-9)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)
InChIKeyOEMZZKHBNYNHSJ-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.53
Rot. Bonds3

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

1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 114850863) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID114850863
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO2/c13-9-4-3-8(10(14)6-9)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)
InChIKeyOEMZZKHBNYNHSJ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
1-[(4-carbamoyl-2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43441046
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 114850863) is 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OEMZZKHBNYNHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-9-4-3-8(10(14)6-9)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114850863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).