diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate

C20H25NO6 — CID 102187380

IUPACdiethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H25NO6/c1-6-26-16(22)13-15(19(25)27-7-2)18(24)21(20(3,4)5)17(23)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3/b15-13+
InChIKeyCOJYMGRKHPMQMF-FYWRMAATSA-N
MW375.42 g/mol
LogP2.51
Rot. Bonds6

About diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate

diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (PubChem CID 102187380) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
PubChem CID102187380
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namediethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H25NO6/c1-6-26-16(22)13-15(19(25)27-7-2)18(24)21(20(3,4)5)17(23)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3/b15-13+
InChIKeyCOJYMGRKHPMQMF-FYWRMAATSA-N
XLogP2.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl (1-benzoyl-4-piperidinylidene)acetate
CID 358294
Ethyl 3-oxo-3-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
CID 172465698
Prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
CID 89318149
dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187383
Diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
CID 102581724
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
Allyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495102
Prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate
CID 89317939
Prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate
CID 89317952
Prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
CID 89317955

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (CID 102187380) is diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The InChIKey is COJYMGRKHPMQMF-FYWRMAATSA-N. The full InChI is InChI=1S/C20H25NO6/c1-6-26-16(22)13-15(19(25)27-7-2)18(24)21(20(3,4)5)17(23)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3/b15-13+.
What are the key properties of diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate has a molecular weight of 375.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is sourced from PubChem (CID 102187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).