2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate

C31H41FNO8P — CID 22820634

About 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 22820634) has the molecular formula C31H41FNO8P and a molecular weight of 605.64 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
• PubChem CID: 22820634
• Molecular Formula: C31H41FNO8P
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
• SMILES: CCOP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C31H41FNO8P/c1-5-40-42(37,18-10-9-13-23-11-7-6-8-12-23)21-28(34)33-20-26(41-25-16-14-24(32)15-17-25)19-27(33)29(35)38-22-39-30(36)31(2,3)4/h6-8,11-12,14-17,26-27H,5,9-10,13,18-22H2,1-4H3/t26-,27-,42?/m0/s1
• InChIKey: FWBMTFZRAPDYHJ-WUMACPHVSA-N
• XLogP: 5.60
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate (CID 22820634) is 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate is CCOP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?

The InChIKey is FWBMTFZRAPDYHJ-WUMACPHVSA-N. The full InChI is InChI=1S/C31H41FNO8P/c1-5-40-42(37,18-10-9-13-23-11-7-6-8-12-23)21-28(34)33-20-26(41-25-16-14-24(32)15-17-25)19-27(33)29(35)38-22-39-30(36)31(2,3)4/h6-8,11-12,14-17,26-27H,5,9-10,13,18-22H2,1-4H3/t26-,27-,42?/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 22820634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).