methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C23H28FNO4S — CID 69268391

IUPACmethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H28FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1
InChIKeyWJGBXMJBHDWVBY-OYKVQYDMSA-N
MW433.55 g/mol
LogP3.98
Rot. Bonds10

About methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 69268391) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID69268391
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Namemethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H28FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1
InChIKeyWJGBXMJBHDWVBY-OYKVQYDMSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 69271540
methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 87714474
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691896
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
methyl 5-[3-(2-methyl-6-oxopiperidin-1-yl)propyl]thiophene-2-carboxylate
CID 142944235
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90693102
5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896750
5-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896755
methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160386

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 69268391) is methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1.
What is the InChIKey of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is WJGBXMJBHDWVBY-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1.
What are the key properties of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 69268391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).