methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate

C20H20FNO4 — CID 95807187

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)Cc2ccc(O)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c1-26-20(25)18-12-22(11-17(18)14-4-6-15(21)7-5-14)19(24)10-13-2-8-16(23)9-3-13/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyIMMWMXXYEDMSJV-MSOLQXFVSA-N
MW357.38 g/mol
LogP2.49
Rot. Bonds4

About methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 95807187) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate
PubChem CID95807187
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)Cc2ccc(O)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c1-26-20(25)18-12-22(11-17(18)14-4-6-15(21)7-5-14)19(24)10-13-2-8-16(23)9-3-13/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyIMMWMXXYEDMSJV-MSOLQXFVSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate (CID 95807187) is methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)Cc2ccc(O)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is IMMWMXXYEDMSJV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-26-20(25)18-12-22(11-17(18)14-4-6-15(21)7-5-14)19(24)10-13-2-8-16(23)9-3-13/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 95807187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).