tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C23H32F5NO5S — CID 177035257

About tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 177035257) has the molecular formula C23H32F5NO5S and a molecular weight of 529.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 177035257
• Molecular Formula: C23H32F5NO5S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.19
• IUPAC Name: tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cc(C=O)cc(S(F)(F)(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H32F5NO5S/c1-22(2,3)33-20(31)19(17-7-8-29(13-17)21(32)34-23(4,5)6)12-15-9-16(14-30)11-18(10-15)35(24,25,26,27)28/h9-11,14,17,19H,7-8,12-13H2,1-6H3/t17-,19-/m0/s1
• InChIKey: ISDMEMLJYWAXLU-HKUYNNGSSA-N
• XLogP: 6.91
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 177035257) is tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cc(C=O)cc(S(F)(F)(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ISDMEMLJYWAXLU-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H32F5NO5S/c1-22(2,3)33-20(31)19(17-7-8-29(13-17)21(32)34-23(4,5)6)12-15-9-16(14-30)11-18(10-15)35(24,25,26,27)28/h9-11,14,17,19H,7-8,12-13H2,1-6H3/t17-,19-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177035257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).