cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H28N2O4 — CID 28637437

IUPACcis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2)CC1
InChIInChI=1S/C21H28N2O4/c1-14-9-11-23(12-10-14)20(25)15-5-4-6-16(13-15)22-19(24)17-7-2-3-8-18(17)21(26)27/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,24)(H,26,27)/t17-,18+/m1/s1
InChIKeyKOKMBZCBQMOGOV-MSOLQXFVSA-N
MW372.47 g/mol
LogP3.39
Rot. Bonds4

About cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 28637437) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID28637437
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namecis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2)CC1
InChIInChI=1S/C21H28N2O4/c1-14-9-11-23(12-10-14)20(25)15-5-4-6-16(13-15)22-19(24)17-7-2-3-8-18(17)21(26)27/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,24)(H,26,27)/t17-,18+/m1/s1
InChIKeyKOKMBZCBQMOGOV-MSOLQXFVSA-N
XLogP3.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
trans-(1S,2S)-2-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964103
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526
(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080168
2-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977967
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-methyl-N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119562707
2-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 55647883
2-(3,5-dichloroanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54813365
N-[3-(3-methylpiperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 51149495
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 28637437) is cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KOKMBZCBQMOGOV-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-9-11-23(12-10-14)20(25)15-5-4-6-16(13-15)22-19(24)17-7-2-3-8-18(17)21(26)27/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,24)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28637437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).