methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate

C15H19NO5 — CID 16759008

IUPACmethyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)NC(c1cccc(C)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H19NO5/c1-9-6-5-7-11(8-9)13(16-15(19)21-4)12(10(2)17)14(18)20-3/h5-8,12-13H,1-4H3,(H,16,19)
InChIKeyRSWBQGSPNCOMGL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate

methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 16759008) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
PubChem CID16759008
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)NC(c1cccc(C)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H19NO5/c1-9-6-5-7-11(8-9)13(16-15(19)21-4)12(10(2)17)14(18)20-3/h5-8,12-13H,1-4H3,(H,16,19)
InChIKeyRSWBQGSPNCOMGL-UHFFFAOYSA-N
XLogP1.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.77
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-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate (CID 16759008) is methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate is COC(=O)NC(c1cccc(C)c1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is RSWBQGSPNCOMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-6-5-7-11(8-9)13(16-15(19)21-4)12(10(2)17)14(18)20-3/h5-8,12-13H,1-4H3,(H,16,19).
What are the key properties of methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 293.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 16759008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).