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

C19H23ClN2O — CID 59037557

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole
SMILESCCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)on1
InChIInChI=1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/t15?,16-,17?,19+/m1/s1
InChIKeyZJSJRAMPYCUPKH-AFNJWWOFSA-N
MW330.86 g/mol
LogP4.62
Rot. Bonds3

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole (PubChem CID 59037557) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole
PubChem CID59037557
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole
SMILESCCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)on1
InChIInChI=1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/t15?,16-,17?,19+/m1/s1
InChIKeyZJSJRAMPYCUPKH-AFNJWWOFSA-N
XLogP4.62
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole?
The IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole (CID 59037557) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole?
The canonical SMILES for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole is CCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)on1.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole?
The InChIKey is ZJSJRAMPYCUPKH-AFNJWWOFSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/t15?,16-,17?,19+/m1/s1.
What are the key properties of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole has a molecular weight of 330.86 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole is sourced from PubChem (CID 59037557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).