tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate

C16H27NO5 — CID 165456985

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1(C2CO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO5/c1-5-20-13(18)10-16(12-11-21-12)6-8-17(9-7-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyHSPFXQYPGSSUDV-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate

tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate (PubChem CID 165456985) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
PubChem CID165456985
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1(C2CO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO5/c1-5-20-13(18)10-16(12-11-21-12)6-8-17(9-7-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyHSPFXQYPGSSUDV-UHFFFAOYSA-N
XLogP2.36
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)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 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate
CID 155577245
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 135316930
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl 4-amino-4-(oxolan-2-yl)piperidine-1-carboxylate
CID 165474931
tert-butyl 9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecane-3-carboxylate
CID 178069186
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate (CID 165456985) is tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate is CCOC(=O)CC1(C2CO2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate?
The InChIKey is HSPFXQYPGSSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-20-13(18)10-16(12-11-21-12)6-8-17(9-7-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 165456985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).