tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate

C16H27NO4 — CID 58913409

IUPACtert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)OC)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-8-13(14(18)20-5)12-9-7-10-17(11-12)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3
InChIKeyAHLGJKBQUFOXNA-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate

tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate (PubChem CID 58913409) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
PubChem CID58913409
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)OC)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-8-13(14(18)20-5)12-9-7-10-17(11-12)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3
InChIKeyAHLGJKBQUFOXNA-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate (CID 58913409) is tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate is C=CCC(C(=O)OC)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The InChIKey is AHLGJKBQUFOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-8-13(14(18)20-5)12-9-7-10-17(11-12)15(19)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58913409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).