tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C28H47NO6Si — CID 19708832

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(O)c1ccc(COC2CCCCO2)cc1
InChIInChI=1S/C28H47NO6Si/c1-27(2,3)34-26(31)29-18-22(35-36(7,8)28(4,5)6)17-23(29)25(30)21-14-12-20(13-15-21)19-33-24-11-9-10-16-32-24/h12-15,22-25,30H,9-11,16-19H2,1-8H3
InChIKeyCTQQYDDOGQDMPK-UHFFFAOYSA-N
MW521.77 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 19708832) has the molecular formula C28H47NO6Si and a molecular weight of 521.77 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID19708832
Molecular FormulaC28H47NO6Si
Molecular Weight521.77 g/mol
Exact Mass521.32
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(O)c1ccc(COC2CCCCO2)cc1
InChIInChI=1S/C28H47NO6Si/c1-27(2,3)34-26(31)29-18-22(35-36(7,8)28(4,5)6)17-23(29)25(30)21-14-12-20(13-15-21)19-33-24-11-9-10-16-32-24/h12-15,22-25,30H,9-11,16-19H2,1-8H3
InChIKeyCTQQYDDOGQDMPK-UHFFFAOYSA-N
XLogP6.16
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
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-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 19708832) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(O)c1ccc(COC2CCCCO2)cc1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CTQQYDDOGQDMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO6Si/c1-27(2,3)34-26(31)29-18-22(35-36(7,8)28(4,5)6)17-23(29)25(30)21-14-12-20(13-15-21)19-33-24-11-9-10-16-32-24/h12-15,22-25,30H,9-11,16-19H2,1-8H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 521.77 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19708832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).