tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate

C25H49NO4Si — CID 171782660

IUPACtert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOC1CCC(CC2(C)CCC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H49NO4Si/c1-23(2,3)30-22(27)26-20(18-29-31(9,10)24(4,5)6)15-16-25(26,7)17-19-11-13-21(28-8)14-12-19/h19-21H,11-18H2,1-10H3
InChIKeyWKLCRKKFFGVSSK-UHFFFAOYSA-N
MW455.76 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 171782660) has the molecular formula C25H49NO4Si and a molecular weight of 455.76 g/mol. Its IUPAC name is tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID171782660
Molecular FormulaC25H49NO4Si
Molecular Weight455.76 g/mol
Exact Mass455.34
IUPAC Nametert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOC1CCC(CC2(C)CCC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H49NO4Si/c1-23(2,3)30-22(27)26-20(18-29-31(9,10)24(4,5)6)15-16-25(26,7)17-19-11-13-21(28-8)14-12-19/h19-21H,11-18H2,1-10H3
InChIKeyWKLCRKKFFGVSSK-UHFFFAOYSA-N
XLogP6.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate (CID 171782660) is tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate is COC1CCC(CC2(C)CCC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WKLCRKKFFGVSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4Si/c1-23(2,3)30-22(27)26-20(18-29-31(9,10)24(4,5)6)15-16-25(26,7)17-19-11-13-21(28-8)14-12-19/h19-21H,11-18H2,1-10H3.
What are the key properties of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 455.76 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171782660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).