[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate

C15H13Cl2NO4 — CID 10831137

IUPAC[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C15H13Cl2NO4/c1-7(19)21-15(2)6-10(20)12-13(18-22-14(12)15)11-8(16)4-3-5-9(11)17/h3-5,12,14H,6H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyFSSQRVBCJMLLFR-VHDGCEQUSA-N
MW342.18 g/mol
LogP3.01
Rot. Bonds2

About [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate

[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate (PubChem CID 10831137) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate
PubChem CID10831137
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C15H13Cl2NO4/c1-7(19)21-15(2)6-10(20)12-13(18-22-14(12)15)11-8(16)4-3-5-9(11)17/h3-5,12,14H,6H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyFSSQRVBCJMLLFR-VHDGCEQUSA-N
XLogP3.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate with MolForge

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Related Compounds

dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
CID 127040149
(3aSR, 4SR, 6aSR, 6RS)-3-(2,6-dichlorophenyl)-6-methyl-4-methylcarbonyloxy-5, 6-dihydro-4H cyclopenta [d][1,2] oxazol-6-yl acetate
CID 101081008
Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Ysqwnmyxbhbhpm-wazazemksa-
CID 10712445
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Vmlnilrvbumxtj-jsqndzktsa-
CID 10762708
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
Oczyqgaarkyqjv-wxhsdqcusa-
CID 12037565

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate?
The IUPAC name of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate (CID 10831137) is [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate.
What is the SMILES notation for [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate?
The canonical SMILES for [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate is CC(=O)O[C@]1(C)CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21.
What is the InChIKey of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate?
The InChIKey is FSSQRVBCJMLLFR-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-7(19)21-15(2)6-10(20)12-13(18-22-14(12)15)11-8(16)4-3-5-9(11)17/h3-5,12,14H,6H2,1-2H3/t12-,14+,15-/m1/s1.
What are the key properties of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate?
[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate has a molecular weight of 342.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-oxo-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] acetate is sourced from PubChem (CID 10831137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).