4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate

C13H12NO5- — CID 4280353

IUPAC4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)c1ccc(CNC(=O)C=CC(=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)/p-1
InChIKeyFITVIIMKYDURQV-UHFFFAOYSA-M
MW262.24 g/mol
LogP-0.60
Rot. Bonds5

About 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate

4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate (PubChem CID 4280353) has the molecular formula C13H12NO5- and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
PubChem CID4280353
Molecular FormulaC13H12NO5-
Molecular Weight262.24 g/mol
Exact Mass262.07
IUPAC Name4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)c1ccc(CNC(=O)C=CC(=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)/p-1
InChIKeyFITVIIMKYDURQV-UHFFFAOYSA-M
XLogP-0.60
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate (CID 4280353) is 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate is COC(=O)c1ccc(CNC(=O)C=CC(=O)[O-])cc1.
What is the InChIKey of 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate?
The InChIKey is FITVIIMKYDURQV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate?
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate has a molecular weight of 262.24 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).