tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

C12H23N3O2 — CID 53415348

IUPACtert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-9-5-14(4)6-10(8-15)13-9/h9-10,13H,5-8H2,1-4H3
InChIKeyCWJXZSJCSLGNMK-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.51
Rot. Bonds

About tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 53415348) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID53415348
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-9-5-14(4)6-10(8-15)13-9/h9-10,13H,5-8H2,1-4H3
InChIKeyCWJXZSJCSLGNMK-UHFFFAOYSA-N
XLogP0.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123255292
3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 158509353
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (CID 53415348) is tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is CN1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2.
What is the InChIKey of tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CWJXZSJCSLGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-9-5-14(4)6-10(8-15)13-9/h9-10,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 53415348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).