methyl 4-(methylamino)-4-oxo-3-phenylbutanoate

C12H15NO3 — CID 10013769

IUPACmethyl 4-(methylamino)-4-oxo-3-phenylbutanoate
SMILESCNC(=O)C(CC(=O)OC)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-13-12(15)10(8-11(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)
InChIKeyBZHZWEDNNSSGQY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.08
Rot. Bonds4

About methyl 4-(methylamino)-4-oxo-3-phenylbutanoate

methyl 4-(methylamino)-4-oxo-3-phenylbutanoate (PubChem CID 10013769) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 4-(methylamino)-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-4-oxo-3-phenylbutanoate
PubChem CID10013769
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-(methylamino)-4-oxo-3-phenylbutanoate
SMILESCNC(=O)C(CC(=O)OC)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-13-12(15)10(8-11(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)
InChIKeyBZHZWEDNNSSGQY-UHFFFAOYSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-N-methyl-2-phenylpropanamide
CID 13215111
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
CID 76752029
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl 4-(methylamino)-4-oxo-3-phenylbutanoate (CID 10013769) is methyl 4-(methylamino)-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl 4-(methylamino)-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl 4-(methylamino)-4-oxo-3-phenylbutanoate is CNC(=O)C(CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-(methylamino)-4-oxo-3-phenylbutanoate?
The InChIKey is BZHZWEDNNSSGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-12(15)10(8-11(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-(methylamino)-4-oxo-3-phenylbutanoate?
methyl 4-(methylamino)-4-oxo-3-phenylbutanoate has a molecular weight of 221.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 10013769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).