tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate

C11H19NO2 — CID 166076980

IUPACtert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC1CC2CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-7-5-8-6-9(7)12(8)10(13)14-11(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyYZSICKHIUNQPBU-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.40
Rot. Bonds

About tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate

tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 166076980) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID166076980
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC1CC2CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-7-5-8-6-9(7)12(8)10(13)14-11(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyYZSICKHIUNQPBU-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate (CID 166076980) is tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate is CC1CC2CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is YZSICKHIUNQPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7-5-8-6-9(7)12(8)10(13)14-11(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate?
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 166076980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).