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

C13H16ClNO2 — CID 106865468

IUPAC2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCCN2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-9-3-4-10(11(14)7-9)8-13(12(16)17)5-2-6-15-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUYSWGGDBKCZWCN-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.40
Rot. Bonds3

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

2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 106865468) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID106865468
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCCN2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-9-3-4-10(11(14)7-9)8-13(12(16)17)5-2-6-15-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUYSWGGDBKCZWCN-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 106865468) is 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(CC2(C(=O)O)CCCN2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UYSWGGDBKCZWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-3-4-10(11(14)7-9)8-13(12(16)17)5-2-6-15-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106865468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).