3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate

C23H28FNO4 — CID 135003603

IUPAC3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)OC)/C(=C/C2=CCCCC2)CN(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO4/c1-4-29-22(27)23(21(26)28-3)18(14-16-8-6-5-7-9-16)15-25(2)20(23)17-10-12-19(24)13-11-17/h8,10-14,20H,4-7,9,15H2,1-3H3/b18-14+/t20-,23+/m1/s1
InChIKeySWBQECCNXCGWSC-BLBLQVADSA-N
MW401.48 g/mol
LogP3.96
Rot. Bonds5

About 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate

3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate (PubChem CID 135003603) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Name3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
PubChem CID135003603
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)OC)/C(=C/C2=CCCCC2)CN(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO4/c1-4-29-22(27)23(21(26)28-3)18(14-16-8-6-5-7-9-16)15-25(2)20(23)17-10-12-19(24)13-11-17/h8,10-14,20H,4-7,9,15H2,1-3H3/b18-14+/t20-,23+/m1/s1
InChIKeySWBQECCNXCGWSC-BLBLQVADSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate (CID 135003603) is 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate is CCOC(=O)[C@@]1(C(=O)OC)/C(=C/C2=CCCCC2)CN(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate?
The InChIKey is SWBQECCNXCGWSC-BLBLQVADSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-4-29-22(27)23(21(26)28-3)18(14-16-8-6-5-7-9-16)15-25(2)20(23)17-10-12-19(24)13-11-17/h8,10-14,20H,4-7,9,15H2,1-3H3/b18-14+/t20-,23+/m1/s1.
What are the key properties of 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate?
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 135003603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).