tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

C13H21NO3 — CID 98053658

IUPACtert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H](C2)C1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-10(8-14)6-11(15)5-9/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKJQIEALHEWUCMM-UWVGGRQHSA-N
MW239.31 g/mol
LogP2.22
Rot. Bonds

About tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98053658) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98053658
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H](C2)C1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-10(8-14)6-11(15)5-9/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKJQIEALHEWUCMM-UWVGGRQHSA-N
XLogP2.22
TPSA46.61 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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-oxocyclobutyl)oxyazetidine-1-carboxylate
CID 162516738
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 74420433
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3R)-3-hydroxy-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 146663971
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050185
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 98053658) is tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H](C2)C1.
What is the InChIKey of tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is KJQIEALHEWUCMM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-10(8-14)6-11(15)5-9/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.22, 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)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98053658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).