6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one

C13H18FNO2 — CID 88869523

IUPAC6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one
SMILESCC1=C(C)[C@@H](C(=O)N2C(=O)CCCC2F)C1C
InChIInChI=1S/C13H18FNO2/c1-7-8(2)12(9(7)3)13(17)15-10(14)5-4-6-11(15)16/h8,10,12H,4-6H2,1-3H3/t8?,10?,12-/m0/s1
InChIKeyQQJIJFAEUBEGMI-VCJLRHCSSA-N
MW239.29 g/mol
LogP2.42
Rot. Bonds1

About 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one

6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one (PubChem CID 88869523) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one.

Molecular Properties

Compound Name6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one
PubChem CID88869523
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one
SMILESCC1=C(C)[C@@H](C(=O)N2C(=O)CCCC2F)C1C
InChIInChI=1S/C13H18FNO2/c1-7-8(2)12(9(7)3)13(17)15-10(14)5-4-6-11(15)16/h8,10,12H,4-6H2,1-3H3/t8?,10?,12-/m0/s1
InChIKeyQQJIJFAEUBEGMI-VCJLRHCSSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
CID 88869524
1-acetyl-5-fluoropyrrolidin-2-one
CID 45085880
5-fluoro-1-(2-methylpropanoyl)pyrrolidin-2-one
CID 45122964
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
1-iodo-6-methylpiperidin-2-one
CID 135233240
1-methyl-6-[(1R,4R)-1,3,7,7-tetramethyl-2-bicyclo[2.2.1]hept-2-enyl]piperidin-2-one
CID 70864684
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
CID 146633700
1-acetyl-5,5-dimethylpyrrolidin-2-one
CID 144885705
2-methyl-1-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235080
1-methoxyazepane-2,7-dione
CID 134892605
(5R)-1-hydroxy-5-methylpyrrolidin-2-one
CID 56612622

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one?
The IUPAC name of 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one (CID 88869523) is 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one.
What is the SMILES notation for 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one?
The canonical SMILES for 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one is CC1=C(C)[C@@H](C(=O)N2C(=O)CCCC2F)C1C.
What is the InChIKey of 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one?
The InChIKey is QQJIJFAEUBEGMI-VCJLRHCSSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-7-8(2)12(9(7)3)13(17)15-10(14)5-4-6-11(15)16/h8,10,12H,4-6H2,1-3H3/t8?,10?,12-/m0/s1.
What are the key properties of 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one?
6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one has a molecular weight of 239.29 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]piperidin-2-one is sourced from PubChem (CID 88869523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).