tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate

C19H35NO4 — CID 143229674

IUPACtert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate
SMILESCC(C)=CCC1CCCN(C(=O)OC(C)(C)C)C1.CCOC(C)=O
InChIInChI=1S/C15H27NO2.C4H8O2/c1-12(2)8-9-13-7-6-10-16(11-13)14(17)18-15(3,4)5;1-3-6-4(2)5/h8,13H,6-7,9-11H2,1-5H3;3H2,1-2H3
InChIKeyBWVVBQGXYHMQJK-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate

tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate (PubChem CID 143229674) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate
PubChem CID143229674
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nametert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate
SMILESCC(C)=CCC1CCCN(C(=O)OC(C)(C)C)C1.CCOC(C)=O
InChIInChI=1S/C15H27NO2.C4H8O2/c1-12(2)8-9-13-7-6-10-16(11-13)14(17)18-15(3,4)5;1-3-6-4(2)5/h8,13H,6-7,9-11H2,1-5H3;3H2,1-2H3
InChIKeyBWVVBQGXYHMQJK-UHFFFAOYSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate?
The IUPAC name of tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate (CID 143229674) is tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate.
What is the SMILES notation for tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate?
The canonical SMILES for tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate is CC(C)=CCC1CCCN(C(=O)OC(C)(C)C)C1.CCOC(C)=O.
What is the InChIKey of tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate?
The InChIKey is BWVVBQGXYHMQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.C4H8O2/c1-12(2)8-9-13-7-6-10-16(11-13)14(17)18-15(3,4)5;1-3-6-4(2)5/h8,13H,6-7,9-11H2,1-5H3;3H2,1-2H3.
What are the key properties of tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate?
tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate has a molecular weight of 341.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylbut-2-enyl)piperidine-1-carboxylate;ethyl acetate is sourced from PubChem (CID 143229674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).