benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate

C23H31F4N3O5 — CID 86596623

About benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate (PubChem CID 86596623) has the molecular formula C23H31F4N3O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
• PubChem CID: 86596623
• Molecular Formula: C23H31F4N3O5
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.22
• IUPAC Name: benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CC(F)(F)C(F)(F)C1
• InChI: InChI=1S/C23H31F4N3O5/c1-21(2,3)35-20(33)29-17(18(31)30-14-22(24,25)23(26,27)15-30)11-7-8-12-28-19(32)34-13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,28,32)(H,29,33)/t17-/m0/s1
• InChIKey: DRLHEMHSGGBVOF-KRWDZBQOSA-N
• XLogP: 4.09
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate (CID 86596623) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CC(F)(F)C(F)(F)C1.

What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate?

The InChIKey is DRLHEMHSGGBVOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31F4N3O5/c1-21(2,3)35-20(33)29-17(18(31)30-14-22(24,25)23(26,27)15-30)11-7-8-12-28-19(32)34-13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,28,32)(H,29,33)/t17-/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate?

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate has a molecular weight of 505.51 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate is sourced from PubChem (CID 86596623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).