6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one

C14H19NO2 — CID 88869524

IUPAC6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC1=C(C)[C@@H](C(=O)N2C(=O)C3CCCC32)C1C
InChIInChI=1S/C14H19NO2/c1-7-8(2)12(9(7)3)14(17)15-11-6-4-5-10(11)13(15)16/h8,10-12H,4-6H2,1-3H3/t8?,10?,11?,12-/m0/s1
InChIKeyYCMMVEPCNKHPOJ-ZZOZQRNRSA-N
MW233.31 g/mol
LogP2.13
Rot. Bonds1

About 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one

6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 88869524) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID88869524
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC1=C(C)[C@@H](C(=O)N2C(=O)C3CCCC32)C1C
InChIInChI=1S/C14H19NO2/c1-7-8(2)12(9(7)3)14(17)15-11-6-4-5-10(11)13(15)16/h8,10-12H,4-6H2,1-3H3/t8?,10?,11?,12-/m0/s1
InChIKeyYCMMVEPCNKHPOJ-ZZOZQRNRSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one
CID 88869523
6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one
CID 58165399
9-(2-methylprop-2-enoyl)-9-azabicyclo[6.2.0]decan-10-one;6-(2-methylprop-2-enoyl)-6-azabicyclo[3.2.0]heptan-7-one;8-(2-methylprop-2-enoyl)-8-azabicyclo[5.2.0]nonan-9-one;7-(2-methylprop-2-enoyl)-7-azabicyclo[4.2.0]octan-8-one;9-prop-2-enoyl-9-azabicyclo[6.2.0]decan-10-one;6-prop-2-enoyl-6-azabicyclo[3.2.0]heptan-7-one;8-prop-2-enoyl-8-azabicyclo[5.2.0]nonan-9-one;7-prop-2-enoyl-7-azabicyclo[4.2.0]octan-8-one
CID 159613285
2-[1-(hydroxymethyl)-4-methylcyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980015
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
[3-oxo-3-(9-oxo-8-azabicyclo[5.2.0]nonan-8-yl)propyl] 2-methylprop-2-enoate
CID 67963825
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate
CID 10950860
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980030
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
CID 70112188
2-(2-azaspiro[3.4]octan-2-yl)cyclopentane-1-carboxylic acid
CID 79695007

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one (CID 88869524) is 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one is CC1=C(C)[C@@H](C(=O)N2C(=O)C3CCCC32)C1C.
What is the InChIKey of 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is YCMMVEPCNKHPOJ-ZZOZQRNRSA-N. The full InChI is InChI=1S/C14H19NO2/c1-7-8(2)12(9(7)3)14(17)15-11-6-4-5-10(11)13(15)16/h8,10-12H,4-6H2,1-3H3/t8?,10?,11?,12-/m0/s1.
What are the key properties of 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one?
6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 233.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 88869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).