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

C13H24N2O2 — CID 167370049

IUPACtert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@]1(C)C[C@H](N)C2
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-10-5-6-13(15,4)8-9(14)7-10/h9-10H,5-8,14H2,1-4H3/t9-,10?,13+/m1/s1
InChIKeyXWVPNQNJKPBRFO-IGQDVTDXSA-N
MW240.35 g/mol
LogP2.27
Rot. Bonds

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

tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167370049) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167370049
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@]1(C)C[C@H](N)C2
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-10-5-6-13(15,4)8-9(14)7-10/h9-10H,5-8,14H2,1-4H3/t9-,10?,13+/m1/s1
InChIKeyXWVPNQNJKPBRFO-IGQDVTDXSA-N
XLogP2.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369795
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 90119989

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167370049) is tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@]1(C)C[C@H](N)C2.
What is the InChIKey of tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XWVPNQNJKPBRFO-IGQDVTDXSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-10-5-6-13(15,4)8-9(14)7-10/h9-10H,5-8,14H2,1-4H3/t9-,10?,13+/m1/s1.
What are the key properties of tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167370049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).