tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate

C18H33NO2 — CID 67499132

IUPACtert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate
SMILESCCCCCC=CC1CCCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO2/c1-6-7-8-9-10-13-16-14-11-12-15(2)19(16)17(20)21-18(3,4)5/h10,13,15-16H,6-9,11-12,14H2,1-5H3
InChIKeyDYCJXTNRJVMRGA-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate

tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate (PubChem CID 67499132) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate
PubChem CID67499132
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nametert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate
SMILESCCCCCC=CC1CCCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO2/c1-6-7-8-9-10-13-16-14-11-12-15(2)19(16)17(20)21-18(3,4)5/h10,13,15-16H,6-9,11-12,14H2,1-5H3
InChIKeyDYCJXTNRJVMRGA-UHFFFAOYSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate (CID 67499132) is tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate is CCCCCC=CC1CCCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate?
The InChIKey is DYCJXTNRJVMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-6-7-8-9-10-13-16-14-11-12-15(2)19(16)17(20)21-18(3,4)5/h10,13,15-16H,6-9,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate?
tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate has a molecular weight of 295.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hept-1-enyl-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67499132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).