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CAS 301226-53-9 BOC-(TRANS)-4-(3-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 301226-53-9

BOC-(TRANS)-4-(3-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-133795
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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: 0.25g
  • Available purity: ＞97%
  • 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 301226-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

301226-53-9 / (3S,4R)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

Standard CAS: 301226-53-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
301226-53-9
Multi CAS
Yes
Molecular Formula
C16FH20NO4
Molecular Weight
309.330000
Exact Mass
309.137636
InChI
InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKey
NUVNFNVJYJQLRA-OLZOCXBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.07
TPSA
66.84

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.3
Consensus LogP
2.56
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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