3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate

C25H28FNO4 — CID 135002097

IUPAC3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)OC)C(C/C=C/c2ccccc2)CN(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FNO4/c1-4-31-24(29)25(23(28)30-3)20(12-8-11-18-9-6-5-7-10-18)17-27(2)22(25)19-13-15-21(26)16-14-19/h5-11,13-16,20,22H,4,12,17H2,1-3H3/b11-8+/t20?,22-,25+/m1/s1
InChIKeyBUWNOVMMEQLABC-ALFNNLBISA-N
MW425.50 g/mol
LogP4.25
Rot. Bonds7

About 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate

3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate (PubChem CID 135002097) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Name3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
PubChem CID135002097
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)OC)C(C/C=C/c2ccccc2)CN(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FNO4/c1-4-31-24(29)25(23(28)30-3)20(12-8-11-18-9-6-5-7-10-18)17-27(2)22(25)19-13-15-21(26)16-14-19/h5-11,13-16,20,22H,4,12,17H2,1-3H3/b11-8+/t20?,22-,25+/m1/s1
InChIKeyBUWNOVMMEQLABC-ALFNNLBISA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.25
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)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate?
The IUPAC name of 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate (CID 135002097) is 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate?
The canonical SMILES for 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate is CCOC(=O)[C@@]1(C(=O)OC)C(C/C=C/c2ccccc2)CN(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate?
The InChIKey is BUWNOVMMEQLABC-ALFNNLBISA-N. The full InChI is InChI=1S/C25H28FNO4/c1-4-31-24(29)25(23(28)30-3)20(12-8-11-18-9-6-5-7-10-18)17-27(2)22(25)19-13-15-21(26)16-14-19/h5-11,13-16,20,22H,4,12,17H2,1-3H3/b11-8+/t20?,22-,25+/m1/s1.
What are the key properties of 3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate?
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate has a molecular weight of 425.50 g/mol, XLogP of 4.25, 7 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)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 135002097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).