tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate

C18H27NO3 — CID 163837899

IUPACtert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC=O)(C2C=CC=CC2)CC1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-12-9-18(10-13-19,11-14-20)15-7-5-4-6-8-15/h4-7,14-15H,8-13H2,1-3H3
InChIKeyOJJZTNMFYFRNFA-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate

tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 163837899) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID163837899
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC=O)(C2C=CC=CC2)CC1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-12-9-18(10-13-19,11-14-20)15-7-5-4-6-8-15/h4-7,14-15H,8-13H2,1-3H3
InChIKeyOJJZTNMFYFRNFA-UHFFFAOYSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
tert-butyl 4-(cyclopentylmethoxy)-4-methylpiperidine-1-carboxylate
CID 83207659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate (CID 163837899) is tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC=O)(C2C=CC=CC2)CC1.
What is the InChIKey of tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is OJJZTNMFYFRNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-12-9-18(10-13-19,11-14-20)15-7-5-4-6-8-15/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexa-2,4-dien-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 163837899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).