2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid

C13H15NO4 — CID 77054852

IUPAC2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(10(2)13(16)17)12(15)14-18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIPSLSWAJQHSAA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.66
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid (PubChem CID 77054852) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
PubChem CID77054852
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9(10(2)13(16)17)12(15)14-18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIPSLSWAJQHSAA-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-phenylmethoxyurea
CID 14227198
(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
CID 134479356
(phenylmethoxyamino)urea
CID 67928507
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
2-(2-methylphenyl)-N-phenylmethoxyacetamide
CID 32578031
benzyl acetate
CID 8785
2-chloro-2-methyl-N-phenylmethoxypropanamide
CID 141458556
2-ethoxy-N-phenylmethoxyacetamide
CID 60669074
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
N-phenylmethoxyhexanamide
CID 60717350

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid (CID 77054852) is 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NOCc1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The InChIKey is NIPSLSWAJQHSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(10(2)13(16)17)12(15)14-18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid is sourced from PubChem (CID 77054852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).