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CAS 1780345-54-1 2-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-3-yl)acetic acid molecular structure lightbox
CAS RN: 1780345-54-1

2-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-3-yl)acetic acid

  • Product code: SSC-078057
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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 1780345-54-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1780345-54-1 / 2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

Standard CAS: 1780345-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780345-54-1
Multi CAS
No
Molecular Formula
C11H17F2NO4
Molecular Weight
265.250000
Exact Mass
265.112564
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)(F)F)CC(=O)O
InChI
InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-5-7(4-8(15)16)11(12,13)6-14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKey
OIHFYVFPPURWTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.5
TPSA
66.84

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.3
Consensus LogP
1.67
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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