methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate

C13H15NO3 — CID 18531919

IUPACmethyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C\C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-10-3-5-11(6-4-10)12(15)7-8-14-9-13(16)17-2/h3-8,14H,9H2,1-2H3/b8-7-
InChIKeyNWRJATXCJBTPCS-FPLPWBNLSA-N
MW233.27 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate (PubChem CID 18531919) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate
PubChem CID18531919
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C\C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-10-3-5-11(6-4-10)12(15)7-8-14-9-13(16)17-2/h3-8,14H,9H2,1-2H3/b8-7-
InChIKeyNWRJATXCJBTPCS-FPLPWBNLSA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate (CID 18531919) is methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate is COC(=O)CN/C=C\C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is NWRJATXCJBTPCS-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-3-5-11(6-4-10)12(15)7-8-14-9-13(16)17-2/h3-8,14H,9H2,1-2H3/b8-7-.
What are the key properties of methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 233.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 18531919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).