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

C16H16FNO5 — CID 127040147

IUPACdimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-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(F)cc3)[C@H]21
InChIInChI=1S/C16H16FNO5/c1-21-15(19)10-7-11(16(20)22-2)14-12(10)13(18-23-14)8-3-5-9(17)6-4-8/h3-6,10-12,14H,7H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyNABZTOQKTDDZAX-FMCLSXCISA-N
MW321.30 g/mol
LogP1.53
Rot. Bonds3

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

dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (PubChem CID 127040147) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
PubChem CID127040147
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Namedimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-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(F)cc3)[C@H]21
InChIInChI=1S/C16H16FNO5/c1-21-15(19)10-7-11(16(20)22-2)14-12(10)13(18-23-14)8-3-5-9(17)6-4-8/h3-6,10-12,14H,7H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyNABZTOQKTDDZAX-FMCLSXCISA-N
XLogP1.53
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.53
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-fluorophenyl)-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-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (CID 127040147) is dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc3)[C@H]21.
What is the InChIKey of dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The InChIKey is NABZTOQKTDDZAX-FMCLSXCISA-N. The full InChI is InChI=1S/C16H16FNO5/c1-21-15(19)10-7-11(16(20)22-2)14-12(10)13(18-23-14)8-3-5-9(17)6-4-8/h3-6,10-12,14H,7H2,1-2H3/t10-,11+,12+,14+/m0/s1.
What are the key properties of dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
dimethyl (3aR,4S,6R,6aS)-3-(4-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate has a molecular weight of 321.30 g/mol, XLogP of 1.53, 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-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is sourced from PubChem (CID 127040147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).