(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14ClNO2 — CID 7219786

IUPAC(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyAFFQKOXRJTVUEF-NSHDSACASA-N
MW239.70 g/mol
LogP2.39
Rot. Bonds3

About (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 7219786) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID7219786
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyAFFQKOXRJTVUEF-NSHDSACASA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 7219786) is (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFFQKOXRJTVUEF-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.70 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 (2S)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7219786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).