CAS 114676-67-4 tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (HCID 11078078)

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Basic information

CAS: 114676-67-4
Standard SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CO
InChIKey: IIITUHPEBILIQR-QWHCGFSZSA-N
Molecular formula: C16H33NO4Si
Average molar mass: 331.52 g/mol
Monoisotopic mass: 331.21788507

Names & identifiers

Preferred name: tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
English name: (2S,4R)-1-Boc-4-(tert-butyldiMethylsilyloxy)-2-(hydroxyMethyl)pyrrolidine
Molecular formula: C16H33NO4Si
Molecular weight: 331.52

Names & synonyms

114676-67-4tert-Butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylateTERT-BUTYL (2S,4R)-4-[(TERT-BUTYLDIMETHYLSILYL)OXY]-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATERefChem:891763889-983-2(2S,4R)-1-Boc-4-(tert-butyldimethylsilyloxy)-2-(hydroxymethyl)pyrrolidineMFCD01862190288399-09-7(2S,4R)-tert-Butyl 4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylatetert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylateIIITUHPEBILIQR-QWHCGFSZSA-N(2S,4R)-TERT-BUTYL 4-(TERT-BUTYLDIMETHYLSILYLOXY)-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE

Show more names

(2S,4R)-N-Boc-trans-4-OTBS-L-prolinol(2S,4R)-1-Boc-4-[(t-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine4-(tert-Butyl-dimethyl-silanyloxy)-2-hydroxymethyl-pyrrolidine-1-carboxylic acid"(2S,4R)-4-(tert-butyldimethylsilyloxy)-1-(tert-butoxycarbonyl)-2-hydroxymethylpyrrolidine"

Properties

Computed structural properties

Topological polar surface area: 59 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 22
Formal charge: 0
Complexity: 398

Physicochemical properties

Boiling point: 373.4 · 373.4±27.0 °C(Predicted)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 14.77 · 14.77±0.10(Predicted)
Appearance: White to off-white Solid-Liquid Mixture
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.