tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

C16H22FNO3 — CID 159641346

IUPACtert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=CC=C(F)C(=O)C2)CC1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)12-4-5-13(17)14(19)10-12/h4-5,11H,6-10H2,1-3H3
InChIKeyMQJWABUQJWEQCC-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (PubChem CID 159641346) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
PubChem CID159641346
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=CC=C(F)C(=O)C2)CC1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)12-4-5-13(17)14(19)10-12/h4-5,11H,6-10H2,1-3H3
InChIKeyMQJWABUQJWEQCC-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate 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

Tert-butyl 6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 58075241
tert-butyl 4a-fluoro-5-oxo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89649900
tert-butyl (4aR)-4a-fluoro-5-oxo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89649901
tert-butyl (10E,12Z)-11-fluoro-9-methylidene-8-oxo-3-azaspiro[5.9]pentadeca-10,12-diene-3-carboxylate
CID 117756911
Tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate
CID 123618843
Tert-butyl 4-(8-fluorocycloocta-1,3,7-triene-1-carbonyl)piperidine-1-carboxylate
CID 123718302
tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate
CID 142164373
tert-butyl 4-[(1R)-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]piperidine-1-carboxylate
CID 144474413
Tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 163614339
tert-butyl 2-[[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-3-oxopiperidine-1-carboxylate
CID 164142455
Tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
CID 176653741
tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 82663812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (CID 159641346) is tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=CC=C(F)C(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is MQJWABUQJWEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)12-4-5-13(17)14(19)10-12/h4-5,11H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159641346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).