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CAS 128811-37-0 tert-Butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 128811-37-0

tert-Butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate

  • Product code: SSC-035967
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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: 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 128811-37-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

128811-37-0 / tert-butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate

Standard CAS: 128811-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128811-37-0
Multi CAS
No
Molecular Formula
C10H17NO4
Molecular Weight
215.250000
Exact Mass
215.115758
SMILES
CC(C)(C)OC(=O)N1[C@H](CCC1=O)CO
InChI
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h7,12H,4-6H2,1-3H3/t7-/m1/s1
InChIKey
NYYVBJAPYGKIEN-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.19
TPSA
66.84

LogP / Solubility

WLOGP
0.9
MLOGP
0.8
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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