methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate

C12H13NO5 — CID 10634477

IUPACmethyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate
SMILESCOC(=O)NC(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-17-11(15)9(13-12(16)18-2)10(14)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,16)
InChIKeyKJFNHNPFUMESSM-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.77
Rot. Bonds4

About methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate

methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate (PubChem CID 10634477) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate
PubChem CID10634477
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate
SMILESCOC(=O)NC(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-17-11(15)9(13-12(16)18-2)10(14)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,16)
InChIKeyKJFNHNPFUMESSM-UHFFFAOYSA-N
XLogP0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate (CID 10634477) is methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate is COC(=O)NC(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate?
The InChIKey is KJFNHNPFUMESSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-11(15)9(13-12(16)18-2)10(14)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,16).
What are the key properties of methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate?
methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate has a molecular weight of 251.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 10634477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).