tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate

C25H48N2O6Si — CID 11488934

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]([C@@H](O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H48N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(15-26)20(28)19-14-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-20,28H,12-16H2,1-11H3/t17-,18-,19+,20-/m1/s1
InChIKeyZHLWFDWVEFRPNA-YSTOQKLRSA-N
MW500.75 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 11488934) has the molecular formula C25H48N2O6Si and a molecular weight of 500.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID11488934
Molecular FormulaC25H48N2O6Si
Molecular Weight500.75 g/mol
Exact Mass500.33
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]([C@@H](O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H48N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(15-26)20(28)19-14-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-20,28H,12-16H2,1-11H3/t17-,18-,19+,20-/m1/s1
InChIKeyZHLWFDWVEFRPNA-YSTOQKLRSA-N
XLogP5.00
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate (CID 11488934) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZHLWFDWVEFRPNA-YSTOQKLRSA-N. The full InChI is InChI=1S/C25H48N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(15-26)20(28)19-14-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-20,28H,12-16H2,1-11H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 500.75 g/mol, XLogP of 5.00, 4 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-[(R)-hydroxy-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11488934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).