1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C11H19N2O2- — CID 134691706

IUPAC1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)C12CCC(CNC1)N2C(=O)[O-]
InChIInChI=1S/C11H20N2O2/c1-10(2,3)11-5-4-8(6-12-7-11)13(11)9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)/p-1
InChIKeyTXYRJHDLEIIQLT-UHFFFAOYSA-M
MW211.28 g/mol
LogP0.18
Rot. Bonds

About 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134691706) has the molecular formula C11H19N2O2- and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134691706
Molecular FormulaC11H19N2O2-
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Name1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)C12CCC(CNC1)N2C(=O)[O-]
InChIInChI=1S/C11H20N2O2/c1-10(2,3)11-5-4-8(6-12-7-11)13(11)9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)/p-1
InChIKeyTXYRJHDLEIIQLT-UHFFFAOYSA-M
XLogP0.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175794902
tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175570905
(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 176653719
1-pentyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155270750
tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
1-(3,8-diazabicyclo[3.2.1]octan-1-yl)ethanone
CID 22906914
N-cyclohexyl-N-ethyl-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 175700571
tert-butyl N-[(7S)-5-azaspiro[2.5]octan-7-yl]carbamate
CID 71206020
2,2-dimethyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570035
tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137060
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 134691706) is 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)C12CCC(CNC1)N2C(=O)[O-].
What is the InChIKey of 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TXYRJHDLEIIQLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N2O2/c1-10(2,3)11-5-4-8(6-12-7-11)13(11)9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 211.28 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134691706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).