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

C21H40N4O2 — CID 160545155

IUPACtert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CCN1C2CCC1CNC2
InChIInChI=1S/C13H24N2O2.C8H16N2/c1-5-15-10-6-7-11(15)9-14(8-10)12(16)17-13(2,3)4;1-2-10-7-3-4-8(10)6-9-5-7/h10-11H,5-9H2,1-4H3;7-9H,2-6H2,1H3
InChIKeyQXIBVXFYFHYHGR-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.53
Rot. Bonds2

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

tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 160545155) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nametert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID160545155
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Nametert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CCN1C2CCC1CNC2
InChIInChI=1S/C13H24N2O2.C8H16N2/c1-5-15-10-6-7-11(15)9-14(8-10)12(16)17-13(2,3)4;1-2-10-7-3-4-8(10)6-9-5-7/h10-11H,5-9H2,1-4H3;7-9H,2-6H2,1H3
InChIKeyQXIBVXFYFHYHGR-UHFFFAOYSA-N
XLogP2.53
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane (CID 160545155) is tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane is CCN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CCN1C2CCC1CNC2.
What is the InChIKey of tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is QXIBVXFYFHYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C8H16N2/c1-5-15-10-6-7-11(15)9-14(8-10)12(16)17-13(2,3)4;1-2-10-7-3-4-8(10)6-9-5-7/h10-11H,5-9H2,1-4H3;7-9H,2-6H2,1H3.
What are the key properties of tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane?
tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 380.58 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 160545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).