tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate

C15H25NO3 — CID 114451440

IUPACtert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
SMILESC=CCCCC1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO3/c1-5-6-7-8-12-11-16(10-9-13(12)17)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3
InChIKeyTVHBIOFVJOSQHZ-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate

tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate (PubChem CID 114451440) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
PubChem CID114451440
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
SMILESC=CCCCC1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO3/c1-5-6-7-8-12-11-16(10-9-13(12)17)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3
InChIKeyTVHBIOFVJOSQHZ-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-oxo-3-pent-4-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate (CID 114451440) is tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate is C=CCCCC1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate?
The InChIKey is TVHBIOFVJOSQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-6-7-8-12-11-16(10-9-13(12)17)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate?
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate is sourced from PubChem (CID 114451440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).