tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate

C14H21NO3 — CID 11572376

IUPACtert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
SMILESCC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h12H,7-10H2,1-4H3
InChIKeyLSKPUVOBLSUUPE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.23
Rot. Bonds

About tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate

tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate (PubChem CID 11572376) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
PubChem CID11572376
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
SMILESCC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h12H,7-10H2,1-4H3
InChIKeyLSKPUVOBLSUUPE-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-oxobut-1-ynyl)piperidine-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 (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 176931469
tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
CID 170903383
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
CID 175662928
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate (CID 11572376) is tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate is CC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate?
The InChIKey is LSKPUVOBLSUUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate?
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate is sourced from PubChem (CID 11572376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).