(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid

C31H35F3N2O7 — CID 169197504

About (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 169197504) has the molecular formula C31H35F3N2O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 169197504
• Molecular Formula: C31H35F3N2O7
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.24
• IUPAC Name: (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
• InChI: InChI=1S/C31H35F3N2O7/c1-42-27(38)11-5-3-2-4-8-14-43-19-30(32)16-25(29(40)41)36(18-30)26(37)17-35-28(39)20-12-13-24-22(15-20)21-9-6-7-10-23(21)31(24,33)34/h6-7,9-10,12-13,15,25H,2-5,8,11,14,16-19H2,1H3,(H,35,39)(H,40,41)/t25-,30+/m0/s1
• InChIKey: AVKQEKLHLCBJOS-SETSBSEESA-N
• XLogP: 4.46
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid (CID 169197504) is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid is COC(=O)CCCCCCCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.

What is the InChIKey of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AVKQEKLHLCBJOS-SETSBSEESA-N. The full InChI is InChI=1S/C31H35F3N2O7/c1-42-27(38)11-5-3-2-4-8-14-43-19-30(32)16-25(29(40)41)36(18-30)26(37)17-35-28(39)20-12-13-24-22(15-20)21-9-6-7-10-23(21)31(24,33)34/h6-7,9-10,12-13,15,25H,2-5,8,11,14,16-19H2,1H3,(H,35,39)(H,40,41)/t25-,30+/m0/s1.

What are the key properties of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.62 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169197504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).