methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C27H33F2NO4S — CID 129185040

About methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 129185040) has the molecular formula C27H33F2NO4S and a molecular weight of 505.63 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 129185040
• Molecular Formula: C27H33F2NO4S
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.21
• IUPAC Name: methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• SMILES: CCC[C@H](C)C(O)/C=C(\c1ccccc1)[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)OC)s1
• InChI: InChI=1S/C27H33F2NO4S/c1-4-9-18(2)23(31)16-21(19-10-6-5-7-11-19)22-17-27(28,29)26(33)30(22)15-8-12-20-13-14-24(35-20)25(32)34-3/h5-7,10-11,13-14,16,18,22-23,31H,4,8-9,12,15,17H2,1-3H3/b21-16+/t18-,22+,23?/m0/s1
• InChIKey: UMVIZBYHKJJGSW-KZDLOOKUSA-N
• XLogP: 5.58
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 129185040) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CCC[C@H](C)C(O)/C=C(\c1ccccc1)[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)OC)s1.

What is the InChIKey of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The InChIKey is UMVIZBYHKJJGSW-KZDLOOKUSA-N. The full InChI is InChI=1S/C27H33F2NO4S/c1-4-9-18(2)23(31)16-21(19-10-6-5-7-11-19)22-17-27(28,29)26(33)30(22)15-8-12-20-13-14-24(35-20)25(32)34-3/h5-7,10-11,13-14,16,18,22-23,31H,4,8-9,12,15,17H2,1-3H3/b21-16+/t18-,22+,23?/m0/s1.

What are the key properties of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 129185040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).