4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H19NO5 — CID 76992880

IUPAC4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cc(CN(C)C(=O)C(C)=C(C)C(=O)O)ccc1O
InChIInChI=1S/C15H19NO5/c1-9(10(2)15(19)20)14(18)16(3)8-11-5-6-12(17)13(7-11)21-4/h5-7,17H,8H2,1-4H3,(H,19,20)
InChIKeyWPIRERQMVSNIFV-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.78
Rot. Bonds5

About 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992880) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992880
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cc(CN(C)C(=O)C(C)=C(C)C(=O)O)ccc1O
InChIInChI=1S/C15H19NO5/c1-9(10(2)15(19)20)14(18)16(3)8-11-5-6-12(17)13(7-11)21-4/h5-7,17H,8H2,1-4H3,(H,19,20)
InChIKeyWPIRERQMVSNIFV-UHFFFAOYSA-N
XLogP1.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60963073
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024662
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929356
5-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylfuran-2-carboxamide
CID 103800995
1-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119279477
1-(aminomethyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 115448155
1-(aminomethyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119704995
2-(aminomethyl)-2-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 115432186
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 60962823

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992880) is 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is COc1cc(CN(C)C(=O)C(C)=C(C)C(=O)O)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is WPIRERQMVSNIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(10(2)15(19)20)14(18)16(3)8-11-5-6-12(17)13(7-11)21-4/h5-7,17H,8H2,1-4H3,(H,19,20).
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).