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CAS 114676-97-0 (2R,4R)-N-Boc-2-(fluoromethyl)-4-hydroxypyrrolidine molecular structure lightbox
CAS RN: 114676-97-0

(2R,4R)-N-Boc-2-(fluoromethyl)-4-hydroxypyrrolidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS114676-97-0
  • Purity/Analytical Methods: >99.0%
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114676-97-0 / tert-butyl (2R,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

SB48501 | tert-butyl 2-(fluoromethyl)-4-hydroxy-pyrrolidine-1-carboxylate

Standard CAS: 114676-97-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114676-97-0
Multi CAS
Yes
Molecular Formula
C10H18FNO3
Molecular Weight
219.250000
Exact Mass
219.127072
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1CF)O
InChI
InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-6-8(13)4-7(12)5-11/h7-8,13H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKey
MZJMMRVKXQOTDV-HTQZYQBOSA-N
Synonyms
SB48501 tert-butyl 2-(fluoromethyl)-4-hydroxy-pyrrolidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.33
TPSA
49.77

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.12

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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