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CAS 2170145-81-8 (3S,4R)-tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2170145-81-8

(3S,4R)-tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate

  • Product code: SSC-104467
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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: 1g
  • 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 2170145-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2170145-81-8 / tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate

Standard CAS: 2170145-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2170145-81-8
Multi CAS
No
Molecular Formula
C9H17NO4
Molecular Weight
203.240000
Exact Mass
203.115758
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)O)O
InChI
InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3
InChIKey
MAXQBMZDVBHSLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.82
TPSA
70

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.4
Consensus LogP
-0.16
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.99

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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