1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate

C16H27NO4 — CID 67986522

IUPAC1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate
SMILESC=CC(C)C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO4/c1-7-12(2)16(13(18)20-6)8-10-17(11-9-16)14(19)21-15(3,4)5/h7,12H,1,8-11H2,2-6H3
InChIKeyGCKKTQLNMYDOLZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.00
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate (PubChem CID 67986522) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate
PubChem CID67986522
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate
SMILESC=CC(C)C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO4/c1-7-12(2)16(13(18)20-6)8-10-17(11-9-16)14(19)21-15(3,4)5/h7,12H,1,8-11H2,2-6H3
InChIKeyGCKKTQLNMYDOLZ-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.00
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 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate (CID 67986522) is 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate is C=CC(C)C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate?
The InChIKey is GCKKTQLNMYDOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-12(2)16(13(18)20-6)8-10-17(11-9-16)14(19)21-15(3,4)5/h7,12H,1,8-11H2,2-6H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-but-3-en-2-ylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 67986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).