methyl 2-methoxycarbonylimino-3-phenylpropanoate

C12H13NO4 — CID 123207288

IUPACmethyl 2-methoxycarbonylimino-3-phenylpropanoate
SMILESCOC(=O)N=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-16-11(14)10(13-12(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyYJRLSZLOBIOUNN-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-methoxycarbonylimino-3-phenylpropanoate

methyl 2-methoxycarbonylimino-3-phenylpropanoate (PubChem CID 123207288) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-methoxycarbonylimino-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-methoxycarbonylimino-3-phenylpropanoate
PubChem CID123207288
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-methoxycarbonylimino-3-phenylpropanoate
SMILESCOC(=O)N=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-16-11(14)10(13-12(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyYJRLSZLOBIOUNN-UHFFFAOYSA-N
XLogP1.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-methoxycarbonylimino-3-phenylpropanoate 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

2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6416112
(2e)-2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6399465
(2Z)-2-hydroxyimino-3-(4-methylphenyl)propanoic acid
CID 14900043
(2Z)-2-hydroxyimino-3-(3-methylphenyl)propanoic acid
CID 127047493
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
3-benzyl-1,2-oxazol-5(4H)-one
CID 16765178
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
2-Hydroxyimino-3-phenylpropanoic acid
CID 6834298
(2Z)-2-hydrazinylidene-3-phenylpropanoic acid
CID 127047861
5(2H)-Oxazolone, 4-(phenylmethyl)-
CID 562347
5(4H)-isoxazolone, 4-methyl-3-phenyl-
CID 576161
Methyl 2-methoxyimino-2-phenylacetate
CID 577152

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxycarbonylimino-3-phenylpropanoate?
The IUPAC name of methyl 2-methoxycarbonylimino-3-phenylpropanoate (CID 123207288) is methyl 2-methoxycarbonylimino-3-phenylpropanoate.
What is the SMILES notation for methyl 2-methoxycarbonylimino-3-phenylpropanoate?
The canonical SMILES for methyl 2-methoxycarbonylimino-3-phenylpropanoate is COC(=O)N=C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-methoxycarbonylimino-3-phenylpropanoate?
The InChIKey is YJRLSZLOBIOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11(14)10(13-12(15)17-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-methoxycarbonylimino-3-phenylpropanoate?
methyl 2-methoxycarbonylimino-3-phenylpropanoate has a molecular weight of 235.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxycarbonylimino-3-phenylpropanoate is sourced from PubChem (CID 123207288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).