[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate

C19H13Cl2NO4 — CID 11395162

IUPAC[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate
SMILESO=C(OC1=C[C@H](O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12)c1ccccc1
InChIInChI=1S/C19H13Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,13,16,18,23H/t13-,16+,18+/m0/s1
InChIKeyNPSHPNIMZJFKJV-FDQGKXFDSA-N
MW390.22 g/mol
LogP3.83
Rot. Bonds3

About [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate

[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate (PubChem CID 11395162) has the molecular formula C19H13Cl2NO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate
PubChem CID11395162
Molecular FormulaC19H13Cl2NO4
Molecular Weight390.22 g/mol
Exact Mass389.02
IUPAC Name[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate
SMILESO=C(OC1=C[C@H](O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12)c1ccccc1
InChIInChI=1S/C19H13Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,13,16,18,23H/t13-,16+,18+/m0/s1
InChIKeyNPSHPNIMZJFKJV-FDQGKXFDSA-N
XLogP3.83
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate with MolForge

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Related Compounds

[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
CID 3767548
3-(2,6-Dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11211029
Benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
CID 11235440
3-(2,6-Dichlorophenyl)-4-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11383216
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate
CID 11417833

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate?
The IUPAC name of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate (CID 11395162) is [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate.
What is the SMILES notation for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate?
The canonical SMILES for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate is O=C(OC1=C[C@H](O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12)c1ccccc1.
What is the InChIKey of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate?
The InChIKey is NPSHPNIMZJFKJV-FDQGKXFDSA-N. The full InChI is InChI=1S/C19H13Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,13,16,18,23H/t13-,16+,18+/m0/s1.
What are the key properties of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate?
[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate has a molecular weight of 390.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate is sourced from PubChem (CID 11395162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).