tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate

C19H28FNO3 — CID 163614339

IUPACtert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC1CC=C(F)C=C1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28FNO3/c1-13-5-6-15(20)12-16(13)17(22)11-14-7-9-21(10-8-14)18(23)24-19(2,3)4/h6,12-14H,5,7-11H2,1-4H3
InChIKeyHIRPJUKWHQBBDD-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 163614339) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID163614339
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC1CC=C(F)C=C1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28FNO3/c1-13-5-6-15(20)12-16(13)17(22)11-14-7-9-21(10-8-14)18(23)24-19(2,3)4/h6,12-14H,5,7-11H2,1-4H3
InChIKeyHIRPJUKWHQBBDD-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 58075241
1,1-dimethylethyl 5-methyl-6-oxo-3,4,6,7,8,8a-hexahydro-2(1H)-isoquinolinecarboxylate
CID 54756909
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-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate
CID 142816393
tert-butyl 4-[(1R)-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]piperidine-1-carboxylate
CID 144474413
Tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
CID 159641346
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 (4aR,8aS)-6-oxo-1,3,4,4a,5,8a-hexahydroisoquinoline-2-carboxylate
CID 10879562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate (CID 163614339) is tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate is CC1CC=C(F)C=C1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is HIRPJUKWHQBBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-13-5-6-15(20)12-16(13)17(22)11-14-7-9-21(10-8-14)18(23)24-19(2,3)4/h6,12-14H,5,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).