methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C29H39F2NO4S — CID 118160386

About methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 118160386) has the molecular formula C29H39F2NO4S and a molecular weight of 535.70 g/mol. Its IUPAC name is methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 118160386
• Molecular Formula: C29H39F2NO4S
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.26
• IUPAC Name: methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CCCN2C(=O)C(F)(F)CC2CC[C@@H](O)[C@@H](C)CCCCCc2ccccc2)s1
• InChI: InChI=1S/C29H39F2NO4S/c1-21(10-5-3-6-11-22-12-7-4-8-13-22)25(33)17-15-23-20-29(30,31)28(35)32(23)19-9-14-24-16-18-26(37-24)27(34)36-2/h4,7-8,12-13,16,18,21,23,25,33H,3,5-6,9-11,14-15,17,19-20H2,1-2H3/t21-,23?,25+/m0/s1
• InChIKey: CUEAWPZVUZZWQF-KVCNQYIISA-N
• XLogP: 6.28
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of 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) is methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)CC2CC[C@@H](O)[C@@H](C)CCCCCc2ccccc2)s1.

What is the InChIKey of methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

The InChIKey is CUEAWPZVUZZWQF-KVCNQYIISA-N. The full InChI is InChI=1S/C29H39F2NO4S/c1-21(10-5-3-6-11-22-12-7-4-8-13-22)25(33)17-15-23-20-29(30,31)28(35)32(23)19-9-14-24-16-18-26(37-24)27(34)36-2/h4,7-8,12-13,16,18,21,23,25,33H,3,5-6,9-11,14-15,17,19-20H2,1-2H3/t21-,23?,25+/m0/s1.

What are the key properties of methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 535.70 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).