methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate

C11H13NO3 — CID 54055806

IUPACmethyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
SMILESCNc1cccc(C(=O)CC(=O)OC)c1
InChIInChI=1S/C11H13NO3/c1-12-9-5-3-4-8(6-9)10(13)7-11(14)15-2/h3-6,12H,7H2,1-2H3
InChIKeyLWDZIHHLOVUZNR-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate

methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate (PubChem CID 54055806) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
PubChem CID54055806
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
SMILESCNc1cccc(C(=O)CC(=O)OC)c1
InChIInChI=1S/C11H13NO3/c1-12-9-5-3-4-8(6-9)10(13)7-11(14)15-2/h3-6,12H,7H2,1-2H3
InChIKeyLWDZIHHLOVUZNR-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.47
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

3-(methylamino)benzamide
CID 18727714
ethane;3-(methylamino)benzamide
CID 142071023
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate
CID 88990913
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
N,N-dimethyl-3-(methylamino)benzamide;ethane
CID 91408702
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
CID 82666291
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate (CID 54055806) is methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate is CNc1cccc(C(=O)CC(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate?
The InChIKey is LWDZIHHLOVUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-12-9-5-3-4-8(6-9)10(13)7-11(14)15-2/h3-6,12H,7H2,1-2H3.
What are the key properties of methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate?
methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate has a molecular weight of 207.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate is sourced from PubChem (CID 54055806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).