ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate

C13H17NO4 — CID 107734000

IUPACethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)8-7-12(16)14(2)10-5-4-6-11(15)9-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyFQJMWZYBLSSWNU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate

ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate (PubChem CID 107734000) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
PubChem CID107734000
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)8-7-12(16)14(2)10-5-4-6-11(15)9-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyFQJMWZYBLSSWNU-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107735913
N-(3-hydroxyphenyl)-N-methylnonanamide
CID 107736082
3-amino-N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107734648
N-(3-hydroxyphenyl)-N,4-dimethylpentanamide
CID 107735895
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
N-(3-hydroxyphenyl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 107735768
2-(1-aminocyclobutyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107734828
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
(2S)-2-amino-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734784
2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
CID 107734007
2-(2,5-dimethylphenyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107735699

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate (CID 107734000) is ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)c1cccc(O)c1.
What is the InChIKey of ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate?
The InChIKey is FQJMWZYBLSSWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-13(17)8-7-12(16)14(2)10-5-4-6-11(15)9-10/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate?
ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 107734000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).