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

C22H29NO4Si — CID 70976300

IUPAC(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO4Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-18-14-17(16-24)23(15-18)21(25)26/h4-13,17-18,24H,14-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeySZFOJOQUXLYYMV-ZWKOTPCHSA-N
MW399.56 g/mol
LogP2.68
Rot. Bonds5

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

(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 70976300) has the molecular formula C22H29NO4Si and a molecular weight of 399.56 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID70976300
Molecular FormulaC22H29NO4Si
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO4Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-18-14-17(16-24)23(15-18)21(25)26/h4-13,17-18,24H,14-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeySZFOJOQUXLYYMV-ZWKOTPCHSA-N
XLogP2.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-1-methylpyrrolidin-2-yl]methanol
CID 11211674
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
(3r,5s)-t-Butyl 3-((t-butyldiphenylsilyl)oxy)-5-(hydroxymethyl)piperidine-1-carboxylate
CID 153639200
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 170521985
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 172577445
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 134920326
tert-butyl (4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169719
(3r,5r)-t-Butyl 3-((t-butyldiphenylsilyl)oxy)-5-(hydroxymethyl)piperidine-1-carboxylate
CID 153639199
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 70976300) is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SZFOJOQUXLYYMV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29NO4Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-18-14-17(16-24)23(15-18)21(25)26/h4-13,17-18,24H,14-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70976300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).