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

C13H24N2O2 — CID 176615841

IUPACmethyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)N1CC2CC(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)15-8-10-5-11(9-15)7-14(6-10)12(16)17-4/h10-11H,5-9H2,1-4H3
InChIKeyMCVBJMLPGWRRCF-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.80
Rot. Bonds

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

methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 176615841) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID176615841
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)N1CC2CC(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)15-8-10-5-11(9-15)7-14(6-10)12(16)17-4/h10-11H,5-9H2,1-4H3
InChIKeyMCVBJMLPGWRRCF-UHFFFAOYSA-N
XLogP1.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-azabicyclo[4.3.2]undecane-8-carboxylate
CID 90845104
methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 130815114
(1R,5S)-3-tert-butyl-3-azabicyclo[3.2.1]octane
CID 169076055
methyl 3-aminoazetidine-1-carboxylate
CID 18331259
4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate
CID 157102605
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
methyl 3-methylsulfonylazetidine-1-carboxylate
CID 176706532
methyl 3-(cyclopentylamino)-5-(2,2-dimethylpropyl)piperidine-1-carboxylate
CID 83999844
methyl 3-(methoxycarbonylamino)-5-methylpiperidine-1-carboxylate
CID 112543137
methyl (3aS,6aR)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143839287
methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989

Frequently Asked Questions

What is the IUPAC name of methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 176615841) is methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)N1CC2CC(C1)CN(C(C)(C)C)C2.
What is the InChIKey of methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MCVBJMLPGWRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)15-8-10-5-11(9-15)7-14(6-10)12(16)17-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 176615841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).