(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO3 — CID 690367

IUPAC(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-10-7-8-11(2)14(9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-4,7-9,12-13H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyJKNZNZPXDDOWOY-CHWSQXEVSA-N
MW273.33 g/mol
LogP2.91
Rot. Bonds3

About (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 690367) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID690367
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-10-7-8-11(2)14(9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-4,7-9,12-13H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyJKNZNZPXDDOWOY-CHWSQXEVSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924461
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599011
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 690367) is (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(C)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1.
What is the InChIKey of (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JKNZNZPXDDOWOY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-7-8-11(2)14(9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-4,7-9,12-13H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 690367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).