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

C22H29NO6 — CID 102187381

IUPACdipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCC(C)OC(=O)/C=C(/C(=O)OC(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H29NO6/c1-14(2)28-18(24)13-17(21(27)29-15(3)4)20(26)23(22(5,6)7)19(25)16-11-9-8-10-12-16/h8-15H,1-7H3/b17-13+
InChIKeyUQDQGNROCLARLC-GHRIWEEISA-N
MW403.48 g/mol
LogP3.28
Rot. Bonds6

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

dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (PubChem CID 102187381) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.

Molecular Properties

Compound Namedipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
PubChem CID102187381
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namedipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
SMILESCC(C)OC(=O)/C=C(/C(=O)OC(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H29NO6/c1-14(2)28-18(24)13-17(21(27)29-15(3)4)20(26)23(22(5,6)7)19(25)16-11-9-8-10-12-16/h8-15H,1-7H3/b17-13+
InChIKeyUQDQGNROCLARLC-GHRIWEEISA-N
XLogP3.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.28
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

[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 15271140
dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
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
Butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate
CID 14939061
propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
CID 11312293
methyl-N-benzoylmalonamate
CID 11345054
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 102035584

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The IUPAC name of dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate (CID 102187381) is dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate.
What is the SMILES notation for dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The canonical SMILES for dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is CC(C)OC(=O)/C=C(/C(=O)OC(C)C)C(=O)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
The InChIKey is UQDQGNROCLARLC-GHRIWEEISA-N. The full InChI is InChI=1S/C22H29NO6/c1-14(2)28-18(24)13-17(21(27)29-15(3)4)20(26)23(22(5,6)7)19(25)16-11-9-8-10-12-16/h8-15H,1-7H3/b17-13+.
What are the key properties of dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate?
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate has a molecular weight of 403.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate is sourced from PubChem (CID 102187381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).