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

C14H11Cl2NO4 — CID 10711337

IUPAC[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C14H11Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-4,10,12,14H,5H2,1H3/t10-,12-,14-/m1/s1
InChIKeyHKMIZHGVKNYEJO-MPKXVKKWSA-N
MW328.15 g/mol
LogP2.62
Rot. Bonds2

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

[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate (PubChem CID 10711337) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
PubChem CID10711337
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C14H11Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-4,10,12,14H,5H2,1H3/t10-,12-,14-/m1/s1
InChIKeyHKMIZHGVKNYEJO-MPKXVKKWSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
3-(2-Chlorophenyl)-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894097
(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
3-(2-Chlorophenyl)-6-ethoxy-6,6a-dihydrofuro[3,4-d]isoxazol-4(3aH)-one
CID 494867
3-(2,4-Dichlorophenyl)-6-ethoxy-6,6a-dihydrofuro[3,4-d]isoxazol-4(3aH)-one
CID 494868
(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 11969892
(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 11969893
Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The IUPAC name of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate (CID 10711337) is [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate.
What is the SMILES notation for [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The canonical SMILES for [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate is CC(=O)O[C@@H]1CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21.
What is the InChIKey of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The InChIKey is HKMIZHGVKNYEJO-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-4,10,12,14H,5H2,1H3/t10-,12-,14-/m1/s1.
What are the key properties of [(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate has a molecular weight of 328.15 g/mol, XLogP of 2.62, 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)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate is sourced from PubChem (CID 10711337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).