ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate

C23H22FNO5 — CID 132537026

IUPACethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C23H22FNO5/c1-2-29-22(27)19-18-17(13-25(21(18)26)12-14-6-4-3-5-7-14)20(30-23(19)28)15-8-10-16(24)11-9-15/h3-11,17-20H,2,12-13H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyCJUKRFAKWDZFOF-FYQPLNBISA-N
MW411.43 g/mol
LogP2.88
Rot. Bonds5

About ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate

ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate (PubChem CID 132537026) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
PubChem CID132537026
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Nameethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C23H22FNO5/c1-2-29-22(27)19-18-17(13-25(21(18)26)12-14-6-4-3-5-7-14)20(30-23(19)28)15-8-10-16(24)11-9-15/h3-11,17-20H,2,12-13H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyCJUKRFAKWDZFOF-FYQPLNBISA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate?
The IUPAC name of ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate (CID 132537026) is ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate?
The canonical SMILES for ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate is CCOC(=O)[C@H]1C(=O)O[C@@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate?
The InChIKey is CJUKRFAKWDZFOF-FYQPLNBISA-N. The full InChI is InChI=1S/C23H22FNO5/c1-2-29-22(27)19-18-17(13-25(21(18)26)12-14-6-4-3-5-7-14)20(30-23(19)28)15-8-10-16(24)11-9-15/h3-11,17-20H,2,12-13H2,1H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate?
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate is sourced from PubChem (CID 132537026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).