tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate

C16H21NO6 — CID 140686786

IUPACtert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
SMILESCC1=CC(O/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C16H21NO6/c1-10-8-12(22-14(10)19)21-9-11-6-5-7-17(13(11)18)15(20)23-16(2,3)4/h8-9,12H,5-7H2,1-4H3/b11-9+
InChIKeyMLZOOOUUMGKQGP-PKNBQFBNSA-N
MW323.35 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate

tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate (PubChem CID 140686786) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
PubChem CID140686786
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nametert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
SMILESCC1=CC(O/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C16H21NO6/c1-10-8-12(22-14(10)19)21-9-11-6-5-7-17(13(11)18)15(20)23-16(2,3)4/h8-9,12H,5-7H2,1-4H3/b11-9+
InChIKeyMLZOOOUUMGKQGP-PKNBQFBNSA-N
XLogP2.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
CID 123420090
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123598241
tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069210
tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
CID 67329189
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
CID 173063866
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl (3E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxopyrrolidine-1-carboxylate
CID 164561979
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethyl]-2-oxo-1,3a,4,5,6,8b-hexahydroindeno[2,1-b]pyrrole-3-carboxylate
CID 163434881

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate (CID 140686786) is tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate is CC1=CC(O/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)OC1=O.
What is the InChIKey of tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate?
The InChIKey is MLZOOOUUMGKQGP-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10-8-12(22-14(10)19)21-9-11-6-5-7-17(13(11)18)15(20)23-16(2,3)4/h8-9,12H,5-7H2,1-4H3/b11-9+.
What are the key properties of tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate?
tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 140686786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).