(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid

C13H27NO3Si — CID 67282800

IUPAC(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C)[C@@H]1C(=O)O
InChIInChI=1S/C13H27NO3Si/c1-9-10(8-14(5)11(9)12(15)16)17-18(6,7)13(2,3)4/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyFTJUDVJCNNXEBD-VWYCJHECSA-N
MW273.45 g/mol
LogP2.41
Rot. Bonds3

About (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid

(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 67282800) has the molecular formula C13H27NO3Si and a molecular weight of 273.45 g/mol. Its IUPAC name is (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
PubChem CID67282800
Molecular FormulaC13H27NO3Si
Molecular Weight273.45 g/mol
Exact Mass273.18
IUPAC Name(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C)[C@@H]1C(=O)O
InChIInChI=1S/C13H27NO3Si/c1-9-10(8-14(5)11(9)12(15)16)17-18(6,7)13(2,3)4/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyFTJUDVJCNNXEBD-VWYCJHECSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 52.41
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,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid (CID 67282800) is (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is FTJUDVJCNNXEBD-VWYCJHECSA-N. The full InChI is InChI=1S/C13H27NO3Si/c1-9-10(8-14(5)11(9)12(15)16)17-18(6,7)13(2,3)4/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10+,11+/m1/s1.
What are the key properties of (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid?
(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 273.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67282800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).