tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate

C13H21NO5 — CID 163658790

IUPACtert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate
SMILESCOC1OC1C1CCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(16)14-8(6-5-7-9(14)15)10-11(17-4)18-10/h8,10-11H,5-7H2,1-4H3
InChIKeyISOZWKCSGKFZRX-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate

tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate (PubChem CID 163658790) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate
PubChem CID163658790
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate
SMILESCOC1OC1C1CCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(16)14-8(6-5-7-9(14)15)10-11(17-4)18-10/h8,10-11H,5-7H2,1-4H3
InChIKeyISOZWKCSGKFZRX-UHFFFAOYSA-N
XLogP1.67
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
CID 146633700
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate (CID 163658790) is tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate is COC1OC1C1CCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate?
The InChIKey is ISOZWKCSGKFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(16)14-8(6-5-7-9(14)15)10-11(17-4)18-10/h8,10-11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate?
tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate is sourced from PubChem (CID 163658790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).