(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H22N2O4 — CID 842517

IUPAC(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1ccc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyIXECRYIURURBIM-GJZGRUSLSA-N
MW330.38 g/mol
LogP2.24
Rot. Bonds4

About (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 842517) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID842517
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1ccc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyIXECRYIURURBIM-GJZGRUSLSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949250
(1R,6R)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949252
6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744772
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 90291426
(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227808
N'-(cyclohexanecarbonyl)-4-propan-2-ylbenzohydrazide
CID 17177548
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227845
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 842517) is (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)c1ccc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IXECRYIURURBIM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 842517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).