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

C25H46N2O6Si — CID 10696670

IUPACtert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C25H46N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(14-20(26)28)19-15-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-19H,12-16H2,1-11H3/t17?,18-,19+/m1/s1
InChIKeyQYFFOMDTNFSIEZ-CPSIJMPNSA-N
MW498.74 g/mol
LogP5.56
Rot. Bonds3

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

tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate (PubChem CID 10696670) has the molecular formula C25H46N2O6Si and a molecular weight of 498.74 g/mol. Its IUPAC name is tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate
PubChem CID10696670
Molecular FormulaC25H46N2O6Si
Molecular Weight498.74 g/mol
Exact Mass498.31
IUPAC Nametert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C25H46N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(14-20(26)28)19-15-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-19H,12-16H2,1-11H3/t17?,18-,19+/m1/s1
InChIKeyQYFFOMDTNFSIEZ-CPSIJMPNSA-N
XLogP5.56
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 55.56
H-Bond Donors ≤ 50
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 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate (CID 10696670) is tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate?
The InChIKey is QYFFOMDTNFSIEZ-CPSIJMPNSA-N. The full InChI is InChI=1S/C25H46N2O6Si/c1-23(2,3)31-21(29)26-13-12-17(14-20(26)28)19-15-18(33-34(10,11)25(7,8)9)16-27(19)22(30)32-24(4,5)6/h17-19H,12-16H2,1-11H3/t17?,18-,19+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate?
tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate has a molecular weight of 498.74 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 10696670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).