[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium

C16H34NO4Si+ — CID 163646101

IUPAC[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium
SMILESCC(C)(C)OC(=O)N1C[C@@H]([OH+][Si](C)(C)C(C)(C)C)C[C@@H]1CO
InChIInChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3/p+1/t12-,13+/m1/s1
InChIKeyIIITUHPEBILIQR-OLZOCXBDSA-O
MW332.54 g/mol
LogP2.89
Rot. Bonds3

About [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium

[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium (PubChem CID 163646101) has the molecular formula C16H34NO4Si+ and a molecular weight of 332.54 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium
PubChem CID163646101
Molecular FormulaC16H34NO4Si+
Molecular Weight332.54 g/mol
Exact Mass332.23
IUPAC Name[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium
SMILESCC(C)(C)OC(=O)N1C[C@@H]([OH+][Si](C)(C)C(C)(C)C)C[C@@H]1CO
InChIInChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3/p+1/t12-,13+/m1/s1
InChIKeyIIITUHPEBILIQR-OLZOCXBDSA-O
XLogP2.89
TPSA62.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 20648577
N-Boc-trans-4-hydroxy-L-prolinol
CID 11275979
tert-Butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10608802
tert-Butyl (2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10680283
tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11078078
tert-Butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 12709320
(-)-N-Boc-L-4-hydroxyprolinol
CID 22825185
1,1-Dimethylethyl (2S,4S)-2-(hydroxymethyl)-4-methoxy-1-pyrrolidinecarboxylate
CID 58985023
tert-butyl (2R,4S)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66962096
Tert-butyl (2r,4r)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67223196
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 90793086
(2R,3R)-tert-butyl 3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10889340

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium?
The IUPAC name of [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium (CID 163646101) is [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium.
What is the SMILES notation for [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium?
The canonical SMILES for [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium is CC(C)(C)OC(=O)N1C[C@@H]([OH+][Si](C)(C)C(C)(C)C)C[C@@H]1CO.
What is the InChIKey of [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium?
The InChIKey is IIITUHPEBILIQR-OLZOCXBDSA-O. The full InChI is InChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3/p+1/t12-,13+/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium?
[tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium has a molecular weight of 332.54 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl]-[(3S,5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxidanium is sourced from PubChem (CID 163646101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).