tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H20N2O3 — CID 129066561

IUPACtert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(N=O)C2
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-8(6-9)13-16/h8-10H,4-7H2,1-3H3/t8?,9-,10?/m0/s1
InChIKeyHDAGNLUMVNMDBZ-KYHHOPLUSA-N
MW240.30 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 129066561) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID129066561
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@H]1CC(N=O)C2
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-8(6-9)13-16/h8-10H,4-7H2,1-3H3/t8?,9-,10?/m0/s1
InChIKeyHDAGNLUMVNMDBZ-KYHHOPLUSA-N
XLogP2.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 129066561) is tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@H]1CC(N=O)C2.
What is the InChIKey of tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HDAGNLUMVNMDBZ-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-8(6-9)13-16/h8-10H,4-7H2,1-3H3/t8?,9-,10?/m0/s1.
What are the key properties of tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 129066561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).