tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H33NO2 — CID 155935851

IUPACtert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1(C)CC=C(CCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-19(2,3)23-18(22)21-14-10-17(11-15-21)7-6-16-8-12-20(4,5)13-9-16/h8,10H,6-7,9,11-15H2,1-5H3
InChIKeyJLFDWGAHIAMIKF-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.47
Rot. Bonds3

About tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155935851) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155935851
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Nametert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1(C)CC=C(CCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-19(2,3)23-18(22)21-14-10-17(11-15-21)7-6-16-8-12-20(4,5)13-9-16/h8,10H,6-7,9,11-15H2,1-5H3
InChIKeyJLFDWGAHIAMIKF-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 134999460
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CID 135023571
tert-butyl (E)-3-(3,7-dimethylocta-2,6-dien-1-yl)piperidine-1-carboxylate
CID 145865666
tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935852
tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate
CID 162397481
tert-butyl 4-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21025653
tert-butyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58333091
tert-butyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
CID 69298291
tert-butyl 4-pentyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70160413
tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91104328
tert-butyl 4-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91593031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155935851) is tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1(C)CC=C(CCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JLFDWGAHIAMIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-19(2,3)23-18(22)21-14-10-17(11-15-21)7-6-16-8-12-20(4,5)13-9-16/h8,10H,6-7,9,11-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 319.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155935851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).