[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C15H17ClN2O4 — CID 2516106

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O4/c1-10(2)17-15(21)18-13(19)9-22-14(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,21)/b8-5+
InChIKeyAYXAFUWCKPBSDJ-VMPITWQZSA-N
MW324.76 g/mol
LogP2.13
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2516106) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2516106
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O4/c1-10(2)17-15(21)18-13(19)9-22-14(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,21)/b8-5+
InChIKeyAYXAFUWCKPBSDJ-VMPITWQZSA-N
XLogP2.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2516106) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is AYXAFUWCKPBSDJ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-10(2)17-15(21)18-13(19)9-22-14(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,21)/b8-5+.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 324.76 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2516106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).