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CAS 2382632-22-4 1,2-Pyrrolidinedicarboxylic acid, 4-(difluoromethoxy)-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,4R)- molecular structure lightbox
CAS RN: 2382632-22-4

1,2-Pyrrolidinedicarboxylic acid, 4-(difluoromethoxy)-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,4R)-

  • Product code: SSC-116115
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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 2382632-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

2382632-22-4 / (2S)-4-(difluoromethoxy)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid

Standard CAS: 2382632-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2382632-22-4
Multi CAS
No
Molecular Formula
C21H19F2NO5
Molecular Weight
403.400000
Exact Mass
403.123129
SMILES
C1[C@H](N(CC1OC(F)F)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C21H19F2NO5/c22-20(23)29-12-9-18(19(25)26)24(10-12)21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,20H,9-11H2,(H,25,26)/t12?,18-/m0/s1
InChIKey
HSMLVCUIBHNDEV-ZJFPTPTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.69
TPSA
76.07

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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