tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H25N3O3 — CID 171937504

IUPACtert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1cncc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-12-5-6-13(20)8-11(7-12)15(21)14-9-18-10-19(14)4/h9-13H,5-8H2,1-4H3
InChIKeyRWPKSZIASFACLE-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171937504) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171937504
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1cncc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-12-5-6-13(20)8-11(7-12)15(21)14-9-18-10-19(14)4/h9-13H,5-8H2,1-4H3
InChIKeyRWPKSZIASFACLE-UHFFFAOYSA-N
XLogP2.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171937504) is tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1cncc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RWPKSZIASFACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-12-5-6-13(20)8-11(7-12)15(21)14-9-18-10-19(14)4/h9-13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylimidazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171937504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).