tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate

C14H23NO3 — CID 114451401

IUPACtert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
SMILESC/C=C/CC1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H23NO3/c1-5-6-7-11-10-15(9-8-12(11)16)13(17)18-14(2,3)4/h5-6,11H,7-10H2,1-4H3/b6-5+
InChIKeyNNOUMTARWGYGSI-AATRIKPKSA-N
MW253.34 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate (PubChem CID 114451401) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
PubChem CID114451401
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
SMILESC/C=C/CC1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H23NO3/c1-5-6-7-11-10-15(9-8-12(11)16)13(17)18-14(2,3)4/h5-6,11H,7-10H2,1-4H3/b6-5+
InChIKeyNNOUMTARWGYGSI-AATRIKPKSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl 4-oxo-3-(2-propoxyethyl)piperidine-1-carboxylate
CID 106454396
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate (CID 114451401) is tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate is C/C=C/CC1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is NNOUMTARWGYGSI-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-11-10-15(9-8-12(11)16)13(17)18-14(2,3)4/h5-6,11H,7-10H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 114451401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).