tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C10H18N2O2 — CID 2760898

IUPACtert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
InChIKeyUXAWXZDXVOYLII-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 2760898) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID2760898
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
InChIKeyUXAWXZDXVOYLII-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine
CID 2761404
tert-Butyl 4-(methylamino)piperidine-1-carboxylate
CID 15380702
(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
CID 11521263
1-BOC-3-Aminopiperidine
CID 545809
(3R)-3-Aminopiperidine, 3-BOC protected
CID 1514172
3-(Boc-amino)piperidine
CID 4233041
tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate
CID 2756482
(+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine
CID 2756484
4-N-Boc-4-N-Methyl-aminopiperidine
CID 2756806
rac-tert-butyl N-[(3S,5R)-5-{[(tert-butoxy)carbonyl]amino}piperidin-3-yl]carbamate
CID 21103719
tert-butyl N-[(3S)-piperidin-3-yl]carbamate
CID 1514171
tert-butyl (3R)-3-aminopiperidine-1-carboxylate
CID 1501974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 2760898) is tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2.
What is the InChIKey of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UXAWXZDXVOYLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 2760898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).