tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

C10H18N2O2 — CID 50986414

IUPACtert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3
InChIKeyFCRTVZBUJDHXNR-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 50986414) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID50986414
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3
InChIKeyFCRTVZBUJDHXNR-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 50986414) is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)N2.
What is the InChIKey of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is FCRTVZBUJDHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-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 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 50986414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).