CAS RN: 895245-32-6
(3R,4R)-TERT-BUTYL 3,4-BIS(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
- Product code: SSC-201529
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: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
895245-32-6 / tert-butyl (3R,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
Basic Information
CAS
895245-32-6
Multi CAS
Yes
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
InChI
InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-4-8(6-13)9(5-12)7-14/h8-9,13-14H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKey
HEFYZXCUGNIOCW-RKDXNWHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.96
TPSA
70
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
Consensus LogP
0.28
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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