1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid

C16H20ClNO3 — CID 122118112

IUPAC1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-10-6-13(16(20)21)9-18(8-10)15(19)11(2)12-4-3-5-14(17)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,20,21)
InChIKeySVCLBVBVSVISQI-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.01
Rot. Bonds3

About 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118112) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118112
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-10-6-13(16(20)21)9-18(8-10)15(19)11(2)12-4-3-5-14(17)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,20,21)
InChIKeySVCLBVBVSVISQI-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122120999
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
CID 106591979
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118112) is 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C(C)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SVCLBVBVSVISQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-6-13(16(20)21)9-18(8-10)15(19)11(2)12-4-3-5-14(17)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).