(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14ClNO2 — CID 67172570

IUPAC(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-8(2-4-10)7-9-5-6-14-11(9)12(15)16/h1-4,9,11,14H,5-7H2,(H,15,16)/t9?,11-/m0/s1
InChIKeyOIEXJKOEOHHUNF-UMJHXOGRSA-N
MW239.70 g/mol
LogP1.95
Rot. Bonds3

About (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 67172570) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID67172570
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-8(2-4-10)7-9-5-6-14-11(9)12(15)16/h1-4,9,11,14H,5-7H2,(H,15,16)/t9?,11-/m0/s1
InChIKeyOIEXJKOEOHHUNF-UMJHXOGRSA-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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Related Compounds

3-benzylpyrrolidine-2-carboxylic acid
CID 14754197
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
(2S)-3-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71059357
(2S)-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid;dihydrochloride
CID 89235530
(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 77174815
(2S,4R)-2-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 95180528
(2R,3R)-3-ethylpyrrolidine-2-carboxylic acid
CID 10154109
(2R,3R)-3-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 155124572
(2S)-3-aminopyrrolidine-2-carboxylic acid
CID 45092524
(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 17389652
2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid
CID 82363503

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 67172570) is (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCCC1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OIEXJKOEOHHUNF-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-3-1-8(2-4-10)7-9-5-6-14-11(9)12(15)16/h1-4,9,11,14H,5-7H2,(H,15,16)/t9?,11-/m0/s1.
What are the key properties of (2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-3-[(4-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)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67172570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).