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

C18H21NO6 — CID 102187379

IUPACdimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H21NO6/c1-18(2,3)19(15(21)12-9-7-6-8-10-12)16(22)13(17(23)25-5)11-14(20)24-4/h6-11H,1-5H3/b13-11+
InChIKeyLRHYVAOWVKBCOS-ACCUITESSA-N
MW347.37 g/mol
LogP1.73
Rot. Bonds4

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

dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (PubChem CID 102187379) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
PubChem CID102187379
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H21NO6/c1-18(2,3)19(15(21)12-9-7-6-8-10-12)16(22)13(17(23)25-5)11-14(20)24-4/h6-11H,1-5H3/b13-11+
InChIKeyLRHYVAOWVKBCOS-ACCUITESSA-N
XLogP1.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.73
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

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
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
Prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 89318115
Prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate
CID 121263067
[(2Z)-2-(1-benzoyl-2-oxoazetidin-3-ylidene)propyl] butanoate
CID 44311671
1-(4-Fluoro-benzoyl)-5,5-dimethyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
CID 67232297
methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate
CID 139498258
methyl-N-benzoylmalonamate
CID 11345054
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 102035584

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (CID 102187379) is dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The InChIKey is LRHYVAOWVKBCOS-ACCUITESSA-N. The full InChI is InChI=1S/C18H21NO6/c1-18(2,3)19(15(21)12-9-7-6-8-10-12)16(22)13(17(23)25-5)11-14(20)24-4/h6-11H,1-5H3/b13-11+.
What are the key properties of dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate has a molecular weight of 347.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is sourced from PubChem (CID 102187379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).