1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C17H22ClNO3 — CID 118111913

IUPAC1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CCC(=O)N1CCCC1C(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-12(11-13-5-2-3-6-14(13)18)8-9-16(20)19-10-4-7-15(19)17(21)22/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,21,22)
InChIKeyLJGVRXSXEIEMEO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.37
Rot. Bonds6

About 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118111913) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID118111913
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CCC(=O)N1CCCC1C(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-12(11-13-5-2-3-6-14(13)18)8-9-16(20)19-10-4-7-15(19)17(21)22/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,21,22)
InChIKeyLJGVRXSXEIEMEO-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 79035190
(2R)-1-[2-(2-propan-2-yloxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371810
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
(2S)-1-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509931
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[3-(2-fluorophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 119176277
(2S)-1-[3-(2-chlorophenyl)propanoyl]-N-methylidenepyrrolidine-2-carboxamide
CID 170257704
(2S)-1-[3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 124683442
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 118111913) is 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(CCC(=O)N1CCCC1C(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LJGVRXSXEIEMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12(11-13-5-2-3-6-14(13)18)8-9-16(20)19-10-4-7-15(19)17(21)22/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,21,22).
What are the key properties of 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118111913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).