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

C12H14ClNO2 — CID 54581819

IUPAC(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccccc2Cl)CN1
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11-/m0/s1
InChIKeyQZSBJCALHMABRX-KWQFWETISA-N
MW239.70 g/mol
LogP1.95
Rot. Bonds3

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

(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54581819) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID54581819
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccccc2Cl)CN1
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11-/m0/s1
InChIKeyQZSBJCALHMABRX-KWQFWETISA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 54581819) is (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2ccccc2Cl)CN1.
What is the InChIKey of (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QZSBJCALHMABRX-KWQFWETISA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54581819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).