[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C21H22Cl2N2O3 — CID 166764572

IUPAC[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(OC1CC2CC[C@@H](C1)N2)c1c(-c2c(Cl)cccc2Cl)noc1C1CCC1
InChIInChI=1S/C21H22Cl2N2O3/c22-15-5-2-6-16(23)17(15)19-18(20(28-25-19)11-3-1-4-11)21(26)27-14-9-12-7-8-13(10-14)24-12/h2,5-6,11-14,24H,1,3-4,7-10H2/t12-,13?,14?/m0/s1
InChIKeyYAYLKZZAPHMJSD-HSBZDZAISA-N
MW421.32 g/mol
LogP5.36
Rot. Bonds4

About [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 166764572) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID166764572
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(OC1CC2CC[C@@H](C1)N2)c1c(-c2c(Cl)cccc2Cl)noc1C1CCC1
InChIInChI=1S/C21H22Cl2N2O3/c22-15-5-2-6-16(23)17(15)19-18(20(28-25-19)11-3-1-4-11)21(26)27-14-9-12-7-8-13(10-14)24-12/h2,5-6,11-14,24H,1,3-4,7-10H2/t12-,13?,14?/m0/s1
InChIKeyYAYLKZZAPHMJSD-HSBZDZAISA-N
XLogP5.36
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 153437852
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139577333
[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558539
6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
CID 153437867
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
CID 166764603
[(1S,5R)-8-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558642
3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 134284467
[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345564
[(2R,4R)-1-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-ethylpiperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095727
[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
CID 170075144
2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
CID 174095686

Frequently Asked Questions

What is the IUPAC name of [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 166764572) is [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is O=C(OC1CC2CC[C@@H](C1)N2)c1c(-c2c(Cl)cccc2Cl)noc1C1CCC1.
What is the InChIKey of [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is YAYLKZZAPHMJSD-HSBZDZAISA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-15-5-2-6-16(23)17(15)19-18(20(28-25-19)11-3-1-4-11)21(26)27-14-9-12-7-8-13(10-14)24-12/h2,5-6,11-14,24H,1,3-4,7-10H2/t12-,13?,14?/m0/s1.
What are the key properties of [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 166764572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).