benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H26N2O4 — CID 171950196

IUPACbenzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1noc(C)c1C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-14-20(15(2)28-23-14)21(25)17-11-18-9-6-10-19(12-17)24(18)22(26)27-13-16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-13H2,1-2H3
InChIKeyKCOKXPQEWBKKEN-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds4

About benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171950196) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171950196
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1noc(C)c1C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-14-20(15(2)28-23-14)21(25)17-11-18-9-6-10-19(12-17)24(18)22(26)27-13-16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-13H2,1-2H3
InChIKeyKCOKXPQEWBKKEN-UHFFFAOYSA-N
XLogP4.44
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937565
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171950196) is benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1noc(C)c1C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KCOKXPQEWBKKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-20(15(2)28-23-14)21(25)17-11-18-9-6-10-19(12-17)24(18)22(26)27-13-16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-13H2,1-2H3.
What are the key properties of benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171950196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).