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

C17H19NO5 — CID 127040499

IUPACdimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-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)cc3)[C@H]21
InChIInChI=1S/C17H19NO5/c1-9-4-6-10(7-5-9)14-13-11(16(19)21-2)8-12(17(20)22-3)15(13)23-18-14/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyJDCNIOMFRGIMFP-KYEXWDHISA-N
MW317.34 g/mol
LogP1.70
Rot. Bonds3

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

dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (PubChem CID 127040499) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
PubChem CID127040499
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-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)cc3)[C@H]21
InChIInChI=1S/C17H19NO5/c1-9-4-6-10(7-5-9)14-13-11(16(19)21-2)8-12(17(20)22-3)15(13)23-18-14/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyJDCNIOMFRGIMFP-KYEXWDHISA-N
XLogP1.70
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-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-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (CID 127040499) is dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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)cc3)[C@H]21.
What is the InChIKey of dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The InChIKey is JDCNIOMFRGIMFP-KYEXWDHISA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-4-6-10(7-5-9)14-13-11(16(19)21-2)8-12(17(20)22-3)15(13)23-18-14/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is sourced from PubChem (CID 127040499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).