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

C18H27N3O3 — CID 171937515

IUPACtert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-6-5-7-14(21)9-12(8-13)16(22)15-10-19-11-20(15)4/h10-14H,5-9H2,1-4H3
InChIKeyFOFGNGWDYBPKSQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.17
Rot. Bonds2

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

tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937515) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937515
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cncc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-6-5-7-14(21)9-12(8-13)16(22)15-10-19-11-20(15)4/h10-14H,5-9H2,1-4H3
InChIKeyFOFGNGWDYBPKSQ-UHFFFAOYSA-N
XLogP3.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclohexyl-[3-methyl-2-(3-piperidin-1-ylpropoxy)imidazol-4-yl]methanone
CID 11624140
1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
CID 59047133
1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
CID 59047139
tert-Butyl 4-(1-methyl-1H-imidazole-5-carbonyl)piperidine-1-carboxylate
CID 66677755
7-(tert-Butoxycarbonyl)-2-(cyclopropylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 69383303
tert-butyl 2-(2-methylpropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71203037
1-(4-(1-Methyl-1H-imidazole-5-carbonyl)piperidin-1-yl)ethanone
CID 86715621
Butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate
CID 90101863
4-(3-Methylimidazole-4-carbonyl)piperidine-1-carboxylic acid
CID 117868248
Tert-butyl 4-(1-methylimidazole-4-carbonyl)piperidine-1-carboxylate
CID 122689106
1-Cyclobutyl-2-methyl-3-(3-propan-2-ylimidazol-4-yl)propane-1,3-dione
CID 167296107
7-(cyclopropylmethyl)-5-methyl-6,7-dihydro-5H-imidazo[1,5-a]pyridin-8-one
CID 169582623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937515) is tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cncc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FOFGNGWDYBPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-6-5-7-14(21)9-12(8-13)16(22)15-10-19-11-20(15)4/h10-14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3-methylimidazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.17, 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)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).