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CAS 114676-67-4 (2S,4R)-1-Boc-4-(tert-butyldiMethylsilyloxy)-2-(hydroxyMethyl)pyrrolidine molecular structure lightbox
CAS RN: 114676-67-4

(2S,4R)-1-Boc-4-(tert-butyldiMethylsilyloxy)-2-(hydroxyMethyl)pyrrolidine

  • Product code: SSC-014379
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114676-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

114676-67-4 / tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-Butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate | TERT-BUTYL (2S,4R)-4-[(TERT-BUTYLDIMETHYLSILYL)OXY]-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE | RefChem:891763

Standard CAS: 114676-67-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114676-67-4
Multi CAS
Yes
Molecular Formula
C16H33NO4Si
Molecular Weight
331.520000
Exact Mass
331.217885
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1CO)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3/t12-,13+/m0/s1
InChIKey
IIITUHPEBILIQR-QWHCGFSZSA-N
Synonyms
tert-Butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate TERT-BUTYL (2S,4R)-4-[(TERT-BUTYLDIMETHYLSILYL)OXY]-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE RefChem:891763 889-983-2 (2S,4R)-1-Boc-4-(tert-butyldimethylsilyloxy)-2-(hydroxymethyl)pyrrolidine

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.94
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.5
TPSA
59

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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

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