(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid

C13H13NO5 — CID 716975

IUPAC(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H13NO5/c1-19-13(18)10-4-2-9(3-5-10)8-14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyFITVIIMKYDURQV-VOTSOKGWSA-N
MW263.25 g/mol
LogP0.73
Rot. Bonds5

About (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 716975) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID716975
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H13NO5/c1-19-13(18)10-4-2-9(3-5-10)8-14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyFITVIIMKYDURQV-VOTSOKGWSA-N
XLogP0.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.73
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

4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
CID 139831726
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
CID 89222473
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid (CID 716975) is (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid is COC(=O)c1ccc(CNC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is FITVIIMKYDURQV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-13(18)10-4-2-9(3-5-10)8-14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 716975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).