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

C18H21ClN2O — CID 71158206

IUPAC5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)on1
InChIInChI=1S/C18H21ClN2O/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2/h3-6,9,14-16,18H,7-8,10H2,1-2H3/t14-,15-,16?,18+/m1/s1
InChIKeyWLNOBDJFKJQIMO-QYFVKBAZSA-N
MW316.83 g/mol
LogP4.37
Rot. Bonds2

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

5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 71158206) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
PubChem CID71158206
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)on1
InChIInChI=1S/C18H21ClN2O/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2/h3-6,9,14-16,18H,7-8,10H2,1-2H3/t14-,15-,16?,18+/m1/s1
InChIKeyWLNOBDJFKJQIMO-QYFVKBAZSA-N
XLogP4.37
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole (CID 71158206) is 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H]2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)on1.
What is the InChIKey of 5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is WLNOBDJFKJQIMO-QYFVKBAZSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2/h3-6,9,14-16,18H,7-8,10H2,1-2H3/t14-,15-,16?,18+/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-methyl-1,2-oxazole?
5-[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 316.83 g/mol, XLogP of 4.37, 2 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-methyl-1,2-oxazole is sourced from PubChem (CID 71158206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).