tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate

C14H26N2O2 — CID 131052841

IUPACtert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate
SMILESCC1(C)CN(C(=O)OC(C)(C)C)C2CCC(C2)N1
InChIInChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-9-14(4,5)15-10-6-7-11(16)8-10/h10-11,15H,6-9H2,1-5H3
InChIKeyZOQHVVCLHNWDDM-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.53
Rot. Bonds

About tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate

tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate (PubChem CID 131052841) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate
PubChem CID131052841
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate
SMILESCC1(C)CN(C(=O)OC(C)(C)C)C2CCC(C2)N1
InChIInChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-9-14(4,5)15-10-6-7-11(16)8-10/h10-11,15H,6-9H2,1-5H3
InChIKeyZOQHVVCLHNWDDM-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate (CID 131052841) is tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate is CC1(C)CN(C(=O)OC(C)(C)C)C2CCC(C2)N1.
What is the InChIKey of tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate?
The InChIKey is ZOQHVVCLHNWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-9-14(4,5)15-10-6-7-11(16)8-10/h10-11,15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate?
tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate is sourced from PubChem (CID 131052841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).