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

C25H50N2O6Si — CID 22865004

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate
SMILESCN(COCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O6Si/c1-23(2,3)31-21(28)26(10)18-30-15-13-14-19-16-20(33-34(11,12)25(7,8)9)17-27(19)22(29)32-24(4,5)6/h19-20H,13-18H2,1-12H3/t19-,20+/m0/s1
InChIKeyQUMLXQLVNLCKEL-VQTJNVASSA-N
MW502.77 g/mol
LogP6.01
Rot. Bonds8

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate (PubChem CID 22865004) has the molecular formula C25H50N2O6Si and a molecular weight of 502.77 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate
PubChem CID22865004
Molecular FormulaC25H50N2O6Si
Molecular Weight502.77 g/mol
Exact Mass502.34
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate
SMILESCN(COCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O6Si/c1-23(2,3)31-21(28)26(10)18-30-15-13-14-19-16-20(33-34(11,12)25(7,8)9)17-27(19)22(29)32-24(4,5)6/h19-20H,13-18H2,1-12H3/t19-,20+/m0/s1
InChIKeyQUMLXQLVNLCKEL-VQTJNVASSA-N
XLogP6.01
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate (CID 22865004) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate is CN(COCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate?
The InChIKey is QUMLXQLVNLCKEL-VQTJNVASSA-N. The full InChI is InChI=1S/C25H50N2O6Si/c1-23(2,3)31-21(28)26(10)18-30-15-13-14-19-16-20(33-34(11,12)25(7,8)9)17-27(19)22(29)32-24(4,5)6/h19-20H,13-18H2,1-12H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate has a molecular weight of 502.77 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 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-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methoxy]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22865004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).