butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C24H39FN2O6 — CID 176629137

About butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629137) has the molecular formula C24H39FN2O6 and a molecular weight of 470.58 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 176629137
• Molecular Formula: C24H39FN2O6
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.28
• IUPAC Name: butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C12CCC(F)(CC1)CC2
• InChI: InChI=1S/C24H39FN2O6/c1-5-6-13-32-20(30)17-14-16(28)15-27(17)19(29)18(26-21(31)33-22(2,3)4)23-7-10-24(25,11-8-23)12-9-23/h16-18,28H,5-15H2,1-4H3,(H,26,31)/t16-,17+,18+,23?,24?/m1/s1
• InChIKey: YYNKJMKDKJVMKI-IDRARTPTSA-N
• XLogP: 3.25
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.25
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 butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629137) is butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C12CCC(F)(CC1)CC2.

What is the InChIKey of butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is YYNKJMKDKJVMKI-IDRARTPTSA-N. The full InChI is InChI=1S/C24H39FN2O6/c1-5-6-13-32-20(30)17-14-16(28)15-27(17)19(29)18(26-21(31)33-22(2,3)4)23-7-10-24(25,11-8-23)12-9-23/h16-18,28H,5-15H2,1-4H3,(H,26,31)/t16-,17+,18+,23?,24?/m1/s1.

What are the key properties of butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?

butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).