methyl 3-benzamido-3-oxopropanoate

C11H11NO4 — CID 11345054

IUPACmethyl 3-benzamido-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-16-10(14)7-9(13)12-11(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,15)
InChIKeyLDEXAFRDZYQCSJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.51
Rot. Bonds3

About methyl 3-benzamido-3-oxopropanoate

methyl 3-benzamido-3-oxopropanoate (PubChem CID 11345054) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 3-benzamido-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-3-oxopropanoate
PubChem CID11345054
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-benzamido-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-16-10(14)7-9(13)12-11(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,15)
InChIKeyLDEXAFRDZYQCSJ-UHFFFAOYSA-N
XLogP0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
methyl (E)-3-phenylpent-3-enoate
CID 10012736
N-methylbenzamide
CID 11954
methyl 3-benzoylbut-3-enoate
CID 10845850
N-(3,3-diphenylpropanoyl)benzamide
CID 101440172
methyl 4-benzamidobutanoate
CID 13197711
methyl 3-benzamidobutanoate
CID 10857046
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
(2-benzamido-2-oxoethyl) 4-(methoxymethyl)benzoate
CID 7488796
N-[2-(2,4,5-trichlorophenoxy)acetyl]benzamide
CID 2571070
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-3-oxopropanoate?
The IUPAC name of methyl 3-benzamido-3-oxopropanoate (CID 11345054) is methyl 3-benzamido-3-oxopropanoate.
What is the SMILES notation for methyl 3-benzamido-3-oxopropanoate?
The canonical SMILES for methyl 3-benzamido-3-oxopropanoate is COC(=O)CC(=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzamido-3-oxopropanoate?
The InChIKey is LDEXAFRDZYQCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-10(14)7-9(13)12-11(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,15).
What are the key properties of methyl 3-benzamido-3-oxopropanoate?
methyl 3-benzamido-3-oxopropanoate has a molecular weight of 221.21 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-3-oxopropanoate is sourced from PubChem (CID 11345054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).