tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate

C13H24N2O2 — CID 130114811

IUPACtert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2NCC21C
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-6-5-7-10-13(15,4)9-14-10/h10,14H,5-9H2,1-4H3
InChIKeyIBGLHXFNYBTXAI-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.14
Rot. Bonds

About tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate

tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate (PubChem CID 130114811) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate
PubChem CID130114811
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2NCC21C
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-6-5-7-10-13(15,4)9-14-10/h10,14H,5-9H2,1-4H3
InChIKeyIBGLHXFNYBTXAI-UHFFFAOYSA-N
XLogP2.14
TPSA41.57 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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
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tert-butyl 1,5-diazaspiro[3.5]nonane-5-carboxylate
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(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
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CID 688617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate (CID 130114811) is tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCCCC2NCC21C.
What is the InChIKey of tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate?
The InChIKey is IBGLHXFNYBTXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-6-5-7-10-13(15,4)9-14-10/h10,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate?
tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate is sourced from PubChem (CID 130114811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).