(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C16H33NO4Si — CID 66604355

IUPAC(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H33NO4Si/c1-14(2,3)16(11-18)9-12(10-17(16)13(19)20)21-22(7,8)15(4,5)6/h12,18H,9-11H2,1-8H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyZWSBGWVUYGYOLS-BLLLJJGKSA-N
MW331.53 g/mol
LogP3.54
Rot. Bonds3

About (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 66604355) has the molecular formula C16H33NO4Si and a molecular weight of 331.53 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID66604355
Molecular FormulaC16H33NO4Si
Molecular Weight331.53 g/mol
Exact Mass331.22
IUPAC Name(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H33NO4Si/c1-14(2,3)16(11-18)9-12(10-17(16)13(19)20)21-22(7,8)15(4,5)6/h12,18H,9-11H2,1-8H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyZWSBGWVUYGYOLS-BLLLJJGKSA-N
XLogP3.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 66604355) is (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(CO)C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZWSBGWVUYGYOLS-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H33NO4Si/c1-14(2,3)16(11-18)9-12(10-17(16)13(19)20)21-22(7,8)15(4,5)6/h12,18H,9-11H2,1-8H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 331.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66604355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).