benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate

C35H38ClFN2O5 — CID 118260732

About benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate

benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate (PubChem CID 118260732) has the molecular formula C35H38ClFN2O5 and a molecular weight of 621.15 g/mol. Its IUPAC name is benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 118260732
• Molecular Formula: C35H38ClFN2O5
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.25
• IUPAC Name: benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)C[C@H]1Cc1ccc(-c2cc(Cl)ccc2F)cc1
• InChI: InChI=1S/C35H38ClFN2O5/c1-35(2,3)44-34(42)39-28(19-23-9-11-25(12-10-23)29-20-27(36)13-14-31(29)37)21-30(32(39)40)26-15-17-38(18-16-26)33(41)43-22-24-7-5-4-6-8-24/h4-14,20,26,28,30H,15-19,21-22H2,1-3H3/t28-,30?/m1/s1
• InChIKey: HKTSEMNMPARXLO-KFMIKNBQSA-N
• XLogP: 7.89
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate (CID 118260732) is benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)C[C@H]1Cc1ccc(-c2cc(Cl)ccc2F)cc1.

What is the InChIKey of benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate?

The InChIKey is HKTSEMNMPARXLO-KFMIKNBQSA-N. The full InChI is InChI=1S/C35H38ClFN2O5/c1-35(2,3)44-34(42)39-28(19-23-9-11-25(12-10-23)29-20-27(36)13-14-31(29)37)21-30(32(39)40)26-15-17-38(18-16-26)33(41)43-22-24-7-5-4-6-8-24/h4-14,20,26,28,30H,15-19,21-22H2,1-3H3/t28-,30?/m1/s1.

What are the key properties of benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate?

benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 621.15 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118260732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).