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

C17H20N2O4 — CID 34355646

IUPAC(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-19(2)16(21)13-9-5-6-10-14(13)18-15(20)11-7-3-4-8-12(11)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t11-,12-/m1/s1
InChIKeyNXOPAYXVNLDBCQ-VXGBXAGGSA-N
MW316.36 g/mol
LogP1.99
Rot. Bonds4

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

(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 34355646) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID34355646
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-19(2)16(21)13-9-5-6-10-14(13)18-15(20)11-7-3-4-8-12(11)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t11-,12-/m1/s1
InChIKeyNXOPAYXVNLDBCQ-VXGBXAGGSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 23474978
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
6-[[2-(dimethylamino)-3-pyridinyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60941713
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
2-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 39233266
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 34355646) is (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C)C(=O)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NXOPAYXVNLDBCQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19(2)16(21)13-9-5-6-10-14(13)18-15(20)11-7-3-4-8-12(11)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 34355646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).