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

C16H19NO3 — CID 790829

IUPAC(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-7,10,12-13H,2,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyLHKPBRVLFORIKT-CHWSQXEVSA-N
MW273.33 g/mol
LogP2.85
Rot. Bonds4

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

(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 790829) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID790829
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-7,10,12-13H,2,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyLHKPBRVLFORIKT-CHWSQXEVSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.85
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

6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
2-N-benzyl-1-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109135043
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
1-N-(2-tert-butylphenyl)-2-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141992

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 790829) is (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LHKPBRVLFORIKT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-7,10,12-13H,2,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 790829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).