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

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

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 118160350) has the molecular formula C24H27F2NO4S and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-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-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID	118160350
Molecular Formula	C24H27F2NO4S
Molecular Weight	463.55 g/mol
Exact Mass	463.16
IUPAC Name	methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILES	COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(O)[C@@H](C)c2ccccc2)s1
InChI	InChI=1S/C24H27F2NO4S/c1-16(17-7-4-3-5-8-17)20(28)12-10-18-15-24(25,26)23(30)27(18)14-6-9-19-11-13-21(32-19)22(29)31-2/h3-5,7-8,10-13,16,18,20,28H,6,9,14-15H2,1-2H3/b12-10+/t16-,18-,20?/m0/s1
InChIKey	VFBYHYHGZSKRPG-VUSZKZQASA-N
XLogP	4.42
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-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-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 118160350) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-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-phenylpent-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-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(O)[C@@H](C)c2ccccc2)s1.

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

The InChIKey is VFBYHYHGZSKRPG-VUSZKZQASA-N. The full InChI is InChI=1S/C24H27F2NO4S/c1-16(17-7-4-3-5-8-17)20(28)12-10-18-15-24(25,26)23(30)27(18)14-6-9-19-11-13-21(32-19)22(29)31-2/h3-5,7-8,10-13,16,18,20,28H,6,9,14-15H2,1-2H3/b12-10+/t16-,18-,20?/m0/s1.

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

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 4.42, 9 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-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118160350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).