5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride

C20H26Cl2N2O — CID 161357055

About 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride

5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride (PubChem CID 161357055) has the molecular formula C20H26Cl2N2O and a molecular weight of 381.35 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride
• PubChem CID: 161357055
• Molecular Formula: C20H26Cl2N2O
• Molecular Weight: 381.35 g/mol
• Exact Mass: 380.14
• IUPAC Name: 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride
• SMILES: CC(C)c1cc([C@@H]2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)on1.Cl
• InChI: InChI=1S/C20H25ClN2O.ClH/c1-12(2)17-11-19(24-22-17)20-16(13-4-6-14(21)7-5-13)10-15-8-9-18(20)23(15)3;/h4-7,11-12,15-16,18,20H,8-10H2,1-3H3;1H/t15-,16-,18?,20+;/m1./s1
• InChIKey: LIRXUMTZJDBCDC-XFZUGPOJSA-N
• XLogP: 5.61
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride?

The IUPAC name of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride (CID 161357055) is 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride.

What is the SMILES notation for 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride?

The canonical SMILES for 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride is CC(C)c1cc([C@@H]2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)on1.Cl.

What is the InChIKey of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride?

The InChIKey is LIRXUMTZJDBCDC-XFZUGPOJSA-N. The full InChI is InChI=1S/C20H25ClN2O.ClH/c1-12(2)17-11-19(24-22-17)20-16(13-4-6-14(21)7-5-13)10-15-8-9-18(20)23(15)3;/h4-7,11-12,15-16,18,20H,8-10H2,1-3H3;1H/t15-,16-,18?,20+;/m1./s1.

What are the key properties of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride?

5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 381.35 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 161357055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).