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

C25H44N2O7Si — CID 57149882

IUPACdiethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate
SMILESCCOC(=O)CC(C(C#N)C(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N2O7Si/c1-11-31-21(28)14-18(19(15-26)22(29)32-12-2)20-13-17(34-35(9,10)25(6,7)8)16-27(20)23(30)33-24(3,4)5/h17-20H,11-14,16H2,1-10H3/t17-,18?,19?,20+/m1/s1
InChIKeyNYVPRMAJQXBNAZ-OAHAVBBTSA-N
MW512.72 g/mol
LogP4.66
Rot. Bonds9

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

diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate (PubChem CID 57149882) has the molecular formula C25H44N2O7Si and a molecular weight of 512.72 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]-2-cyanopentanedioate.

Molecular Properties

Compound Namediethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate
PubChem CID57149882
Molecular FormulaC25H44N2O7Si
Molecular Weight512.72 g/mol
Exact Mass512.29
IUPAC Namediethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate
SMILESCCOC(=O)CC(C(C#N)C(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N2O7Si/c1-11-31-21(28)14-18(19(15-26)22(29)32-12-2)20-13-17(34-35(9,10)25(6,7)8)16-27(20)23(30)33-24(3,4)5/h17-20H,11-14,16H2,1-10H3/t17-,18?,19?,20+/m1/s1
InChIKeyNYVPRMAJQXBNAZ-OAHAVBBTSA-N
XLogP4.66
TPSA115.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-2-cyanopentanedioate?
The IUPAC name of diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate (CID 57149882) is diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate.
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]-2-cyanopentanedioate?
The canonical SMILES for diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate is CCOC(=O)CC(C(C#N)C(=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]-2-cyanopentanedioate?
The InChIKey is NYVPRMAJQXBNAZ-OAHAVBBTSA-N. The full InChI is InChI=1S/C25H44N2O7Si/c1-11-31-21(28)14-18(19(15-26)22(29)32-12-2)20-13-17(34-35(9,10)25(6,7)8)16-27(20)23(30)33-24(3,4)5/h17-20H,11-14,16H2,1-10H3/t17-,18?,19?,20+/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]-2-cyanopentanedioate?
diethyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-cyanopentanedioate has a molecular weight of 512.72 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-cyanopentanedioate is sourced from PubChem (CID 57149882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).