dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate

C17H16N2O5 — CID 127040151

IUPACdimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(C#N)cc3)[C@H]21
InChIInChI=1S/C17H16N2O5/c1-22-16(20)11-7-12(17(21)23-2)15-13(11)14(19-24-15)10-5-3-9(8-18)4-6-10/h3-6,11-13,15H,7H2,1-2H3/t11-,12+,13+,15+/m0/s1
InChIKeyMYIKFPIRJGEILL-KYEXWDHISA-N
MW328.32 g/mol
LogP1.26
Rot. Bonds3

About dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate

dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (PubChem CID 127040151) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
PubChem CID127040151
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namedimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(C#N)cc3)[C@H]21
InChIInChI=1S/C17H16N2O5/c1-22-16(20)11-7-12(17(21)23-2)15-13(11)14(19-24-15)10-5-3-9(8-18)4-6-10/h3-6,11-13,15H,7H2,1-2H3/t11-,12+,13+,15+/m0/s1
InChIKeyMYIKFPIRJGEILL-KYEXWDHISA-N
XLogP1.26
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (CID 127040151) is dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(C#N)cc3)[C@H]21.
What is the InChIKey of dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The InChIKey is MYIKFPIRJGEILL-KYEXWDHISA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-16(20)11-7-12(17(21)23-2)15-13(11)14(19-24-15)10-5-3-9(8-18)4-6-10/h3-6,11-13,15H,7H2,1-2H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,6R,6aS)-3-(4-cyanophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is sourced from PubChem (CID 127040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).