tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H25N3O4 — CID 171937525

IUPACtert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-12-5-11(6-13(20)9-23-8-12)15(21)14-7-18-10-19(14)4/h7,10-13H,5-6,8-9H2,1-4H3
InChIKeyGLWHBCILDXUSHJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937525) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937525
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-12-5-11(6-13(20)9-23-8-12)15(21)14-7-18-10-19(14)4/h7,10-13H,5-6,8-9H2,1-4H3
InChIKeyGLWHBCILDXUSHJ-UHFFFAOYSA-N
XLogP2.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-Butyl 4-(1-methyl-1H-imidazole-5-carbonyl)piperidine-1-carboxylate
CID 66677755
Butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate
CID 90101863
Tert-butyl 4-(1-methylimidazole-4-carbonyl)piperidine-1-carboxylate
CID 122689106
Tert-butyl 4-(1-(tert-butoxycarbonyl)-1H-imidazole-4-carbonyl)piperidine-1-carboxylate
CID 11337952
1-(3-Methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
CID 82896205
1-(1-Methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
CID 107976680
Tert-butyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937500
Tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937515
(3-Methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171937521
(3-Methylimidazol-4-yl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171937522
Tert-butyl 7-(imidazo[1,2-a]pyrimidine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945533
Imidazo[1,2-a]pyrazin-3-yl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171945555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937525) is tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cncc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GLWHBCILDXUSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-12-5-11(6-13(20)9-23-8-12)15(21)14-7-18-10-19(14)4/h7,10-13H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methylimidazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).