tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

C43H62N2O6Si — CID 173291262

About tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 173291262) has the molecular formula C43H62N2O6Si and a molecular weight of 731.06 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 173291262
• Molecular Formula: C43H62N2O6Si
• Molecular Weight: 731.06 g/mol
• Exact Mass: 730.44
• IUPAC Name: tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[SiH](C)O[C@]1(C(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)CNC(=O)OC(C)(C)C)C[C@@H](C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H62N2O6Si/c1-39(2,3)36-29-42(51-52(10)11,45(31-36)38(47)50-41(7,8)9)35(30-44-37(46)49-40(4,5)6)27-28-48-43(32-21-15-12-16-22-32,33-23-17-13-18-24-33)34-25-19-14-20-26-34/h12-26,35-36,52H,27-31H2,1-11H3,(H,44,46)/t35?,36-,42+/m1/s1
• InChIKey: XAPUHQDTNMUOEM-KWLWKXTLSA-N
• XLogP: 9.53
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.06
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (CID 173291262) is tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is C[SiH](C)O[C@]1(C(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)CNC(=O)OC(C)(C)C)C[C@@H](C(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XAPUHQDTNMUOEM-KWLWKXTLSA-N. The full InChI is InChI=1S/C43H62N2O6Si/c1-39(2,3)36-29-42(51-52(10)11,45(31-36)38(47)50-41(7,8)9)35(30-44-37(46)49-40(4,5)6)27-28-48-43(32-21-15-12-16-22-32,33-23-17-13-18-24-33)34-25-19-14-20-26-34/h12-26,35-36,52H,27-31H2,1-11H3,(H,44,46)/t35?,36-,42+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 731.06 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173291262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).