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

C13H21NO3 — CID 175893161

IUPACbutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2
InChIInChI=1S/C13H21NO3/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-13(7-10)9-17-13/h10-11H,2-9H2,1H3/t10-,11+,13?
InChIKeyGZAPGBTVTAAGRZ-QYJAPNMZSA-N
MW239.31 g/mol
LogP2.32
Rot. Bonds3

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

butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (PubChem CID 175893161) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
PubChem CID175893161
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namebutyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2
InChIInChI=1S/C13H21NO3/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-13(7-10)9-17-13/h10-11H,2-9H2,1H3/t10-,11+,13?
InChIKeyGZAPGBTVTAAGRZ-QYJAPNMZSA-N
XLogP2.32
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The IUPAC name of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (CID 175893161) is butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.
What is the SMILES notation for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The canonical SMILES for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is CCCCOC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2.
What is the InChIKey of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The InChIKey is GZAPGBTVTAAGRZ-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-13(7-10)9-17-13/h10-11H,2-9H2,1H3/t10-,11+,13?.
What are the key properties of butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
butyl (1S,5R)-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, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is sourced from PubChem (CID 175893161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).