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

C24H33NO6 — CID 102187383

IUPACditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(/C(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H33NO6/c1-22(2,3)25(19(27)16-13-11-10-12-14-16)20(28)17(21(29)31-24(7,8)9)15-18(26)30-23(4,5)6/h10-15H,1-9H3/b17-15+
InChIKeyFQLNIXHWWRLGND-BMRADRMJSA-N
MW431.53 g/mol
LogP4.06
Rot. Bonds4

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

ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (PubChem CID 102187383) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
PubChem CID102187383
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Nameditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(/C(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H33NO6/c1-22(2,3)25(19(27)16-13-11-10-12-14-16)20(28)17(21(29)31-24(7,8)9)15-18(26)30-23(4,5)6/h10-15H,1-9H3/b17-15+
InChIKeyFQLNIXHWWRLGND-BMRADRMJSA-N
XLogP4.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.06
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

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
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
tert-butyl N-benzoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15075046
Prop-2-enyl 3-benzoyl-2,2,5-trimethyl-4-oxo-1,3-oxazolidine-5-carboxylate
CID 121263067
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
CID 102174434
diethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187380
Methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
CID 121013938
Benzoyl-3-ethoxycarbonyl-6-methylthio-1,2-dihydropyridin-2-one
CID 129795050
diethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 129843132
Methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534425

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (CID 102187383) is ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is CC(C)(C)OC(=O)/C=C(/C(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The InChIKey is FQLNIXHWWRLGND-BMRADRMJSA-N. The full InChI is InChI=1S/C24H33NO6/c1-22(2,3)25(19(27)16-13-11-10-12-14-16)20(28)17(21(29)31-24(7,8)9)15-18(26)30-23(4,5)6/h10-15H,1-9H3/b17-15+.
What are the key properties of ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate has a molecular weight of 431.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is sourced from PubChem (CID 102187383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).