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

C16H22N2O3 — CID 81119655

IUPAC(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)12(2)17-16(21)18-9-3-4-14(10-18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeySMYGDSQBFYTICP-PYMCNQPYSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds3

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

(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81119655) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81119655
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)12(2)17-16(21)18-9-3-4-14(10-18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1
InChIKeySMYGDSQBFYTICP-PYMCNQPYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81126163
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
4-(cyclohexanecarbonylamino)-N-[1-(4-methylphenyl)ethyl]piperidine-1-carboxamide
CID 86861417
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
(3R)-1-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95904024
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
(3S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81118238
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 81119655) is (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid is Cc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SMYGDSQBFYTICP-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)12(2)17-16(21)18-9-3-4-14(10-18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81119655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).