tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C26H52N4O2 — CID 153403859

IUPACtert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C14H26N2O2.C9H18N2.C3H8/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;1-3-2/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3H2,1-2H3
InChIKeyFRNWDDZYHYZCLU-UHFFFAOYSA-N
MW452.73 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 153403859) has the molecular formula C26H52N4O2 and a molecular weight of 452.73 g/mol. Its IUPAC name is tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nametert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID153403859
Molecular FormulaC26H52N4O2
Molecular Weight452.73 g/mol
Exact Mass452.41
IUPAC Nametert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C14H26N2O2.C9H18N2.C3H8/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;1-3-2/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3H2,1-2H3
InChIKeyFRNWDDZYHYZCLU-UHFFFAOYSA-N
XLogP4.73
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 153403859) is tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC.
What is the InChIKey of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is FRNWDDZYHYZCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C9H18N2.C3H8/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;1-3-2/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 452.73 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 153403859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).