tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

C13H21NO3 — CID 124544654

IUPACtert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CO1)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyCPDRWKNXZSZLBV-UWVGGRQHSA-N
MW239.31 g/mol
LogP2.32
Rot. Bonds

About tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (PubChem CID 124544654) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
PubChem CID124544654
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CO1)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyCPDRWKNXZSZLBV-UWVGGRQHSA-N
XLogP2.32
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.32
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

tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 175929655
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964352
tert-butyl (1S,5R)-1'-(oxan-4-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 169161086
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (CID 124544654) is tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CO1)C2.
What is the InChIKey of tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The InChIKey is CPDRWKNXZSZLBV-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is sourced from PubChem (CID 124544654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).