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

C26H24Cl2N2O3 — CID 153437852

IUPAC[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2c1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C26H24Cl2N2O3/c27-20-7-4-8-21(28)22(20)24-23(25(33-29-24)15-9-10-15)26(31)32-19-13-17-11-12-18(14-19)30(17)16-5-2-1-3-6-16/h1-8,15,17-19H,9-14H2/t17-,18+,19?
InChIKeyHPOOCJXTBLGJSN-DFNIBXOVSA-N
MW483.40 g/mol
LogP6.88
Rot. Bonds5

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

[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 153437852) has the molecular formula C26H24Cl2N2O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID153437852
Molecular FormulaC26H24Cl2N2O3
Molecular Weight483.40 g/mol
Exact Mass482.12
IUPAC Name[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2c1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C26H24Cl2N2O3/c27-20-7-4-8-21(28)22(20)24-23(25(33-29-24)15-9-10-15)26(31)32-19-13-17-11-12-18(14-19)30(17)16-5-2-1-3-6-16/h1-8,15,17-19H,9-14H2/t17-,18+,19?
InChIKeyHPOOCJXTBLGJSN-DFNIBXOVSA-N
XLogP6.88
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(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
8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 166764572
[(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
[(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
3-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]benzoic acid
CID 146364155
[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
CID 153437853
2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 139558601
3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 134284467
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
CID 175925571

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(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) is [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is O=C(OC1C[C@H]2CC[C@@H](C1)N2c1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is HPOOCJXTBLGJSN-DFNIBXOVSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3/c27-20-7-4-8-21(28)22(20)24-23(25(33-29-24)15-9-10-15)26(31)32-19-13-17-11-12-18(14-19)30(17)16-5-2-1-3-6-16/h1-8,15,17-19H,9-14H2/t17-,18+,19?.
What are the key properties of [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 483.40 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 153437852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).