diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate

C24H45NO7Si — CID 15828365

IUPACdiethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO7Si/c1-11-29-20(26)13-17(14-21(27)30-12-2)19-15-18(32-33(9,10)24(6,7)8)16-25(19)22(28)31-23(3,4)5/h17-19H,11-16H2,1-10H3/t18-,19+/m1/s1
InChIKeyRBDATNQBVBOFPP-MOPGFXCFSA-N
MW487.71 g/mol
LogP4.91
Rot. Bonds9

About diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate

diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate (PubChem CID 15828365) has the molecular formula C24H45NO7Si and a molecular weight of 487.71 g/mol. Its IUPAC name is diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate.

Molecular Properties

Compound Namediethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate
PubChem CID15828365
Molecular FormulaC24H45NO7Si
Molecular Weight487.71 g/mol
Exact Mass487.30
IUPAC Namediethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO7Si/c1-11-29-20(26)13-17(14-21(27)30-12-2)19-15-18(32-33(9,10)24(6,7)8)16-25(19)22(28)31-23(3,4)5/h17-19H,11-16H2,1-10H3/t18-,19+/m1/s1
InChIKeyRBDATNQBVBOFPP-MOPGFXCFSA-N
XLogP4.91
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.71
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate?
The IUPAC name of diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate (CID 15828365) is diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate.
What is the SMILES notation for diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate?
The canonical SMILES for diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate is CCOC(=O)CC(CC(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate?
The InChIKey is RBDATNQBVBOFPP-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H45NO7Si/c1-11-29-20(26)13-17(14-21(27)30-12-2)19-15-18(32-33(9,10)24(6,7)8)16-25(19)22(28)31-23(3,4)5/h17-19H,11-16H2,1-10H3/t18-,19+/m1/s1.
What are the key properties of diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate?
diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate has a molecular weight of 487.71 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioate is sourced from PubChem (CID 15828365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).