tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate

C12H21NO3 — CID 58477127

IUPACtert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-9-5-4-6-10(8-13)15-9/h9-10H,4-8H2,1-3H3
InChIKeyAHVPPMYDLSUKLL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.17
Rot. Bonds

About tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 58477127) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID58477127
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-9-5-4-6-10(8-13)15-9/h9-10H,4-8H2,1-3H3
InChIKeyAHVPPMYDLSUKLL-UHFFFAOYSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 58477127) is tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCCC(C1)O2.
What is the InChIKey of tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AHVPPMYDLSUKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-9-5-4-6-10(8-13)15-9/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 58477127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).