tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate

C15H27N2O2+ — CID 170102064

IUPACtert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate
SMILESCC1C(C)[N+]12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N2O2/c1-10-11(2)17(10)8-12-6-7-13(9-17)16(12)14(18)19-15(3,4)5/h10-13H,6-9H2,1-5H3/q+1
InChIKeyDUMIDNRBTWIYQK-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate

tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate (PubChem CID 170102064) has the molecular formula C15H27N2O2+ and a molecular weight of 267.39 g/mol. Its IUPAC name is tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate
PubChem CID170102064
Molecular FormulaC15H27N2O2+
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Nametert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate
SMILESCC1C(C)[N+]12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N2O2/c1-10-11(2)17(10)8-12-6-7-13(9-17)16(12)14(18)19-15(3,4)5/h10-13H,6-9H2,1-5H3/q+1
InChIKeyDUMIDNRBTWIYQK-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-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 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
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 (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate?
The IUPAC name of tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate (CID 170102064) is tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate.
What is the SMILES notation for tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate?
The canonical SMILES for tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate is CC1C(C)[N+]12CC1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate?
The InChIKey is DUMIDNRBTWIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O2/c1-10-11(2)17(10)8-12-6-7-13(9-17)16(12)14(18)19-15(3,4)5/h10-13H,6-9H2,1-5H3/q+1.
What are the key properties of tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate?
tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate is sourced from PubChem (CID 170102064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).