trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O4 — CID 792081

IUPACtrans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O4/c1-10(19)17-11-5-4-6-12(9-11)18-15(20)13-7-2-3-8-14(13)16(21)22/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyJRMZHAIDBWNOAA-KBPBESRZSA-N
MW304.35 g/mol
LogP2.47
Rot. Bonds4

About trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 792081) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID792081
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametrans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O4/c1-10(19)17-11-5-4-6-12(9-11)18-15(20)13-7-2-3-8-14(13)16(21)22/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyJRMZHAIDBWNOAA-KBPBESRZSA-N
XLogP2.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 42561915
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
2-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977967
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 792081) is trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(=O)Nc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JRMZHAIDBWNOAA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(19)17-11-5-4-6-12(9-11)18-15(20)13-7-2-3-8-14(13)16(21)22/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 792081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).