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

C19H26N2O4 — CID 42561915

IUPACcis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)18(25)21-13-8-6-7-12(11-13)20-16(22)14-9-4-5-10-15(14)17(23)24/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,15+/m1/s1
InChIKeyUJJJUWGCLMWZPE-CABCVRRESA-N
MW346.43 g/mol
LogP3.50
Rot. Bonds4

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

cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 42561915) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID42561915
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namecis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)18(25)21-13-8-6-7-12(11-13)20-16(22)14-9-4-5-10-15(14)17(23)24/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,15+/m1/s1
InChIKeyUJJJUWGCLMWZPE-CABCVRRESA-N
XLogP3.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
N-[3-(2,2-dimethylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 17204538
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
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)-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
2-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978190

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 42561915) is cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)(C)C(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UJJJUWGCLMWZPE-CABCVRRESA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)18(25)21-13-8-6-7-12(11-13)20-16(22)14-9-4-5-10-15(14)17(23)24/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42561915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).