tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate

C16H27NO3 — CID 22620187

IUPACtert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
SMILESC=CC(C)C(=O)C1CCCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3
InChIKeyHQEMCFCMJUAYLQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate

tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate (PubChem CID 22620187) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
PubChem CID22620187
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
SMILESC=CC(C)C(=O)C1CCCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3
InChIKeyHQEMCFCMJUAYLQ-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate (CID 22620187) is tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate is C=CC(C)C(=O)C1CCCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The InChIKey is HQEMCFCMJUAYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3.
What are the key properties of tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate is sourced from PubChem (CID 22620187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).