1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

C12H13ClFNO2 — CID 63031001

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)7-15-5-4-8(6-15)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyWWNWLGCXZQYUSE-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.39
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031001) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63031001
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)7-15-5-4-8(6-15)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyWWNWLGCXZQYUSE-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63031001) is 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WWNWLGCXZQYUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)7-15-5-4-8(6-15)12(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).