(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate

C11H20N2O3 — CID 170429944

IUPAC(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate
SMILESCC(C)(C)C12CCC(CN(OC(=O)O)C1)N2
InChIInChI=1S/C11H20N2O3/c1-10(2,3)11-5-4-8(12-11)6-13(7-11)16-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)
InChIKeyOHMJZURWNBDSPF-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.45
Rot. Bonds1

About (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate

(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate (PubChem CID 170429944) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate
PubChem CID170429944
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate
SMILESCC(C)(C)C12CCC(CN(OC(=O)O)C1)N2
InChIInChI=1S/C11H20N2O3/c1-10(2,3)11-5-4-8(12-11)6-13(7-11)16-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)
InChIKeyOHMJZURWNBDSPF-UHFFFAOYSA-N
XLogP1.45
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,6,6-tetramethylpiperidin-1-yl) hydrogen carbonate
CID 22150807
1-tert-butyl-9-azabicyclo[3.3.1]nonane
CID 173037930
8-azaspiro[4.5]decan-8-yl hydrogen carbonate
CID 68899591
[4-(trifluoromethyl)piperidin-1-yl] hydrogen carbonate
CID 90898347
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
(7-propyl-2,7-diazaspiro[3.5]nonan-2-yl) hydrogen carbonate
CID 68898383
(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 102086861
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate
CID 131052841
tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 71279175
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate?
The IUPAC name of (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate (CID 170429944) is (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate.
What is the SMILES notation for (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate?
The canonical SMILES for (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate is CC(C)(C)C12CCC(CN(OC(=O)O)C1)N2.
What is the InChIKey of (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate?
The InChIKey is OHMJZURWNBDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-10(2,3)11-5-4-8(12-11)6-13(7-11)16-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15).
What are the key properties of (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate?
(1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate has a molecular weight of 228.29 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl) hydrogen carbonate is sourced from PubChem (CID 170429944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).