1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid

C16H21ClN2O3 — CID 122014927

IUPAC1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(CCNC(=O)N2CCCC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-11-9-12(4-5-14(11)17)6-7-18-16(22)19-8-2-3-13(10-19)15(20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyFAQMMFASVJPPLY-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid

1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122014927) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122014927
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(CCNC(=O)N2CCCC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-11-9-12(4-5-14(11)17)6-7-18-16(22)19-8-2-3-13(10-19)15(20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyFAQMMFASVJPPLY-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
(3R)-1-[(2,6-dichloro-3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127901
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122016449
(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106420517
1-[(3-methyl-4-phenylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010900
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
1-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122015826
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-[2-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000671
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122010646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122014927) is 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid is Cc1cc(CCNC(=O)N2CCCC(C(=O)O)C2)ccc1Cl.
What is the InChIKey of 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is FAQMMFASVJPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-9-12(4-5-14(11)17)6-7-18-16(22)19-8-2-3-13(10-19)15(20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 324.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122014927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).