tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

C14H23NO3 — CID 138977960

IUPACtert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCC1OC12CC1CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9-14(17-9)7-10-5-6-11(8-14)15(10)12(16)18-13(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11?,14?/m1/s1
InChIKeyXQVDINAGFXOTIB-DITHJYQYSA-N
MW253.34 g/mol
LogP2.71
Rot. Bonds

About tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (PubChem CID 138977960) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
PubChem CID138977960
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCC1OC12CC1CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9-14(17-9)7-10-5-6-11(8-14)15(10)12(16)18-13(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11?,14?/m1/s1
InChIKeyXQVDINAGFXOTIB-DITHJYQYSA-N
XLogP2.71
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Exo-8-boc-8-azabicyclo[3.2.1]octane-3-methanol
CID 50999116
rac-tert-butyl (1S,3R,5R)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 50986388
tert-Butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53487657
Tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146240467
tert-butyl (2R)-2-(oxan-4-yl)pyrrolidine-1-carboxylate
CID 102097889
tert-butyl (2S)-2-(oxan-4-yl)pyrrolidine-1-carboxylate
CID 131226802
tert-butyl (2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrrolidine-1-carboxylate
CID 162413842
CID 164667086
CID 164667086
CID 164667378
CID 164667378
Tert-butyl endo-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45489894
Tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
Tert-butyl 3-hydroxy-3-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57927253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The IUPAC name of tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (CID 138977960) is tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is CC1OC12CC1CC[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The InChIKey is XQVDINAGFXOTIB-DITHJYQYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-14(17-9)7-10-5-6-11(8-14)15(10)12(16)18-13(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11?,14?/m1/s1.
What are the key properties of tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is sourced from PubChem (CID 138977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).