tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C26H44N6O4 — CID 122507916

IUPACtert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2.Cn1cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C15H24N4O2.C11H20N2O2/c1-15(2,3)21-14(20)18-9-11-5-6-12(10-18)19(11)13-7-16-17(4)8-13;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h7-8,11-12H,5-6,9-10H2,1-4H3;8-9,12H,4-7H2,1-3H3
InChIKeyQPKDMMMFFPXTIE-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 122507916) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID122507916
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2.Cn1cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C15H24N4O2.C11H20N2O2/c1-15(2,3)21-14(20)18-9-11-5-6-12(10-18)19(11)13-7-16-17(4)8-13;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h7-8,11-12H,5-6,9-10H2,1-4H3;8-9,12H,4-7H2,1-3H3
InChIKeyQPKDMMMFFPXTIE-UHFFFAOYSA-N
XLogP3.37
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 157465675
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl 2-[2-[2-[2-[2-[2-[(4-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methane
CID 158264755
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 122507916) is tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2.Cn1cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cn1.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QPKDMMMFFPXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C11H20N2O2/c1-15(2,3)21-14(20)18-9-11-5-6-12(10-18)19(11)13-7-16-17(4)8-13;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h7-8,11-12H,5-6,9-10H2,1-4H3;8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 122507916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).