butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H22N2O2 — CID 175819768

IUPACbutyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC(N)C2
InChIInChI=1S/C12H22N2O2/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-9(13)7-10/h9-11H,2-8,13H2,1H3/t9?,10-,11+
InChIKeyCYHLITYQLXIDLE-FGWVZKOKSA-N
MW226.32 g/mol
LogP1.88
Rot. Bonds3

About butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175819768) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175819768
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namebutyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1CC(N)C2
InChIInChI=1S/C12H22N2O2/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-9(13)7-10/h9-11H,2-8,13H2,1H3/t9?,10-,11+
InChIKeyCYHLITYQLXIDLE-FGWVZKOKSA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)nonan-1-one
CID 65427706
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948
butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155046958
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016

Frequently Asked Questions

What is the IUPAC name of butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175819768) is butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1[C@@H]2CC[C@H]1CC(N)C2.
What is the InChIKey of butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CYHLITYQLXIDLE-FGWVZKOKSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-6-16-12(15)14-10-4-5-11(14)8-9(13)7-10/h9-11H,2-8,13H2,1H3/t9?,10-,11+.
What are the key properties of butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175819768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).