[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate

C18H22N2O4 — CID 7949091

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-19-18(23)20-16(21)15(13-9-5-3-6-10-13)24-17(22)14-11-7-4-8-12-14/h3-7,9-10,14-15H,2,8,11-12H2,1H3,(H2,19,20,21,23)/t14-,15+/m1/s1
InChIKeyZIOVPOXEQISDCY-CABCVRRESA-N
MW330.38 g/mol
LogP2.47
Rot. Bonds5

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7949091) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7949091
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-19-18(23)20-16(21)15(13-9-5-3-6-10-13)24-17(22)14-11-7-4-8-12-14/h3-7,9-10,14-15H,2,8,11-12H2,1H3,(H2,19,20,21,23)/t14-,15+/m1/s1
InChIKeyZIOVPOXEQISDCY-CABCVRRESA-N
XLogP2.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8639703
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928582
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932058
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524595
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274048
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767333
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579869
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7949091) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate is CCNC(=O)NC(=O)[C@@H](OC(=O)[C@@H]1CC=CCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is ZIOVPOXEQISDCY-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-19-18(23)20-16(21)15(13-9-5-3-6-10-13)24-17(22)14-11-7-4-8-12-14/h3-7,9-10,14-15H,2,8,11-12H2,1H3,(H2,19,20,21,23)/t14-,15+/m1/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7949091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).