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

C18H21N2O4- — CID 6949250

IUPAC(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
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)/p-1/t14-,15-/m0/s1
InChIKeyIXECRYIURURBIM-GJZGRUSLSA-M
MW329.38 g/mol
LogP0.90
Rot. Bonds4

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

(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6949250) has the molecular formula C18H21N2O4- and a molecular weight of 329.38 g/mol. Its IUPAC name is (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6949250
Molecular FormulaC18H21N2O4-
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
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)/p-1/t14-,15-/m0/s1
InChIKeyIXECRYIURURBIM-GJZGRUSLSA-M
XLogP0.90
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
N'-(cyclohexanecarbonyl)-4-propan-2-ylbenzohydrazide
CID 17177548
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7311337
(E)-4-oxo-4-[2-(4-propan-2-ylbenzoyl)hydrazinyl]but-2-enoate
CID 7029002
N-[4-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]phenyl]acetamide
CID 17177513
lithium 4-propan-2-ylbenzoate
CID 58547643
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6949250) is (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate 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-carboxylate?
The InChIKey is IXECRYIURURBIM-GJZGRUSLSA-M. 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)/p-1/t14-,15-/m0/s1.
What are the key properties of (1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 6949250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).