tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H26N2O4 — CID 171948511

IUPACtert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(-c3ccno3)cc1)C2
InChIInChI=1S/C22H26N2O4/c1-22(2,3)27-21(26)24-17-8-9-18(24)13-16(12-17)20(25)15-6-4-14(5-7-15)19-10-11-23-28-19/h4-7,10-11,16-18H,8-9,12-13H2,1-3H3
InChIKeyYNOLWTWOWJNDKS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948511) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948511
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(-c3ccno3)cc1)C2
InChIInChI=1S/C22H26N2O4/c1-22(2,3)27-21(26)24-17-8-9-18(24)13-16(12-17)20(25)15-6-4-14(5-7-15)19-10-11-23-28-19/h4-7,10-11,16-18H,8-9,12-13H2,1-3H3
InChIKeyYNOLWTWOWJNDKS-UHFFFAOYSA-N
XLogP4.70
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948511) is tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(-c3ccno3)cc1)C2.
What is the InChIKey of tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YNOLWTWOWJNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)27-21(26)24-17-8-9-18(24)13-16(12-17)20(25)15-6-4-14(5-7-15)19-10-11-23-28-19/h4-7,10-11,16-18H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).