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

C13H27NO4Si — CID 69007279

IUPAC(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C13H27NO4Si/c1-13(2,3)19(5,6)18-11-7-10(9-17-4)14(8-11)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyHVXYGKBYMKHPKS-WDEREUQCSA-N
MW289.45 g/mol
LogP2.78
Rot. Bonds4

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

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 69007279) has the molecular formula C13H27NO4Si and a molecular weight of 289.45 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID69007279
Molecular FormulaC13H27NO4Si
Molecular Weight289.45 g/mol
Exact Mass289.17
IUPAC Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C13H27NO4Si/c1-13(2,3)19(5,6)18-11-7-10(9-17-4)14(8-11)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyHVXYGKBYMKHPKS-WDEREUQCSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
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,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 69007279) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is COC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is HVXYGKBYMKHPKS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27NO4Si/c1-13(2,3)19(5,6)18-11-7-10(9-17-4)14(8-11)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 289.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69007279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).