tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate

C24H43NO6Si — CID 18657882

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C#CCOC1CCCCO1
InChIInChI=1S/C24H43NO6Si/c1-23(2,3)30-22(27)25-17-18(31-32(7,8)24(4,5)6)16-19(25)20(26)12-11-15-29-21-13-9-10-14-28-21/h18-21,26H,9-10,13-17H2,1-8H3/t18-,19+,20?,21?/m1/s1
InChIKeyIEVLISPDFMSCSR-QAJIEZEQSA-N
MW469.70 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 18657882) has the molecular formula C24H43NO6Si and a molecular weight of 469.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate
PubChem CID18657882
Molecular FormulaC24H43NO6Si
Molecular Weight469.70 g/mol
Exact Mass469.29
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C#CCOC1CCCCO1
InChIInChI=1S/C24H43NO6Si/c1-23(2,3)30-22(27)25-17-18(31-32(7,8)24(4,5)6)16-19(25)20(26)12-11-15-29-21-13-9-10-14-28-21/h18-21,26H,9-10,13-17H2,1-8H3/t18-,19+,20?,21?/m1/s1
InChIKeyIEVLISPDFMSCSR-QAJIEZEQSA-N
XLogP4.29
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.70
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate (CID 18657882) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C#CCOC1CCCCO1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is IEVLISPDFMSCSR-QAJIEZEQSA-N. The full InChI is InChI=1S/C24H43NO6Si/c1-23(2,3)30-22(27)25-17-18(31-32(7,8)24(4,5)6)16-19(25)20(26)12-11-15-29-21-13-9-10-14-28-21/h18-21,26H,9-10,13-17H2,1-8H3/t18-,19+,20?,21?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 469.70 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18657882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).