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CAS 2055223-76-0 tert-butyl cis-3-fluoro-4-hydroxypyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2055223-76-0

tert-butyl cis-3-fluoro-4-hydroxypyrrolidine-1-carboxylate

  • Product code: SSC-096686
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2055223-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry

2055223-76-0 / tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate

Standard CAS: 2055223-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055223-76-0
Multi CAS
No
Molecular Formula
C9H16FNO3
Molecular Weight
205.230000
Exact Mass
205.111422
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@H](C1)F)O
InChI
InChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKey
KTBDFQPHEPDHQW-NKWVEPMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.71
TPSA
49.77

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.7
Consensus LogP
0.82
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.31

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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