1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate

C15H17NO5 — CID 23278565

IUPAC1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
SMILESCOC(=O)C(=CC(=O)C(=O)OC(C)C)Nc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(2)21-15(19)13(17)9-12(14(18)20-3)16-11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyVVHJDIYHIAMEIF-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.68
Rot. Bonds6

About 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate

1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate (PubChem CID 23278565) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
PubChem CID23278565
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
SMILESCOC(=O)C(=CC(=O)C(=O)OC(C)C)Nc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(2)21-15(19)13(17)9-12(14(18)20-3)16-11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyVVHJDIYHIAMEIF-UHFFFAOYSA-N
XLogP1.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate with MolForge

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Related Compounds

methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
propan-2-yl 2-oxo-2-(2-phenylhydrazinyl)acetate
CID 4661286
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
CID 168566177
2-(phenylcarbamothioyloxy)propanoic acid
CID 71344349
2-methyl-N-phenyl-2-propan-2-yloxypropanamide
CID 177401592
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate?
The IUPAC name of 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate (CID 23278565) is 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate.
What is the SMILES notation for 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate?
The canonical SMILES for 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate is COC(=O)C(=CC(=O)C(=O)OC(C)C)Nc1ccccc1.
What is the InChIKey of 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate?
The InChIKey is VVHJDIYHIAMEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(2)21-15(19)13(17)9-12(14(18)20-3)16-11-7-5-4-6-8-11/h4-10,16H,1-3H3.
What are the key properties of 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate?
1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate has a molecular weight of 291.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate is sourced from PubChem (CID 23278565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).