tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate

C19H27NO4 — CID 142763557

IUPACtert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CCC2=CC=CC(=O)C2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-15(10-12-20)17(22)8-7-14-5-4-6-16(21)13-14/h4-6,15H,7-13H2,1-3H3
InChIKeyRUOZCWSSAYAYMM-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.44
Rot. Bonds4

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

tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate (PubChem CID 142763557) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
PubChem CID142763557
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CCC2=CC=CC(=O)C2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-15(10-12-20)17(22)8-7-14-5-4-6-16(21)13-14/h4-6,15H,7-13H2,1-3H3
InChIKeyRUOZCWSSAYAYMM-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 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-[(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 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 (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
CID 11244220
tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 82663812
tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate
CID 134918266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate (CID 142763557) is tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CCC2=CC=CC(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The InChIKey is RUOZCWSSAYAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-15(10-12-20)17(22)8-7-14-5-4-6-16(21)13-14/h4-6,15H,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-oxocyclohexa-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142763557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).