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

C25H29F2NO4S — CID 90054462

IUPACmethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)Cc2ccccc2)s1
InChIInChI=1S/C25H29F2NO4S/c1-17(15-18-7-4-3-5-8-18)21(29)12-10-19-16-25(26,27)24(31)28(19)14-6-9-20-11-13-22(33-20)23(30)32-2/h3-5,7-8,10-13,17,19,21,29H,6,9,14-16H2,1-2H3/b12-10+/t17-,19-,21+/m0/s1
InChIKeyBCRHPIFEIDKGNM-YAZIDRQLSA-N
MW477.57 g/mol
LogP4.50
Rot. Bonds10

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

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 90054462) has the molecular formula C25H29F2NO4S and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID90054462
Molecular FormulaC25H29F2NO4S
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)Cc2ccccc2)s1
InChIInChI=1S/C25H29F2NO4S/c1-17(15-18-7-4-3-5-8-18)21(29)12-10-19-16-25(26,27)24(31)28(19)14-6-9-20-11-13-22(33-20)23(30)32-2/h3-5,7-8,10-13,17,19,21,29H,6,9,14-16H2,1-2H3/b12-10+/t17-,19-,21+/m0/s1
InChIKeyBCRHPIFEIDKGNM-YAZIDRQLSA-N
XLogP4.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 90054462) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-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,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-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@@H](O)[C@@H](C)Cc2ccccc2)s1.
What is the InChIKey of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is BCRHPIFEIDKGNM-YAZIDRQLSA-N. The full InChI is InChI=1S/C25H29F2NO4S/c1-17(15-18-7-4-3-5-8-18)21(29)12-10-19-16-25(26,27)24(31)28(19)14-6-9-20-11-13-22(33-20)23(30)32-2/h3-5,7-8,10-13,17,19,21,29H,6,9,14-16H2,1-2H3/b12-10+/t17-,19-,21+/m0/s1.
What are the key properties of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 4.50, 10 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,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 90054462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).