5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14ClNO2 — CID 112574745

IUPAC5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(Cc2cccc(Cl)c2)N1
InChIInChI=1S/C12H14ClNO2/c13-9-3-1-2-8(6-9)7-10-4-5-11(14-10)12(15)16/h1-3,6,10-11,14H,4-5,7H2,(H,15,16)
InChIKeyZZRGLMGXXVYXKZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.09
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 112574745) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID112574745
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(Cc2cccc(Cl)c2)N1
InChIInChI=1S/C12H14ClNO2/c13-9-3-1-2-8(6-9)7-10-4-5-11(14-10)12(15)16/h1-3,6,10-11,14H,4-5,7H2,(H,15,16)
InChIKeyZZRGLMGXXVYXKZ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-benzylpiperidine-2-carboxylic acid
CID 112574120
(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002052
6-[(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 112574038
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 80996487
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
CID 112693420
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-chlorophenyl)acetamide
CID 55084121
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
CID 63069357
5-[(5-bromo-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 104811047

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 112574745) is 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(Cc2cccc(Cl)c2)N1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZZRGLMGXXVYXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-9-3-1-2-8(6-9)7-10-4-5-11(14-10)12(15)16/h1-3,6,10-11,14H,4-5,7H2,(H,15,16).
What are the key properties of 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112574745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).