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CAS 474417-79-3 (2S,4S)-1-(tert-Butoxycarbonyl)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 474417-79-3

(2S,4S)-1-(tert-Butoxycarbonyl)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260613 100mg / 250mg Out of stock 5-7 business days Inquiry
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Batchno.20260523 100mg In stock Shanghai Inquiry
Batchno.20260112 1g In stock Shanghai Inquiry
Batchno.20260102 250mg In stock Shanghai Inquiry
Batchno.20250723 50mg In stock Shanghai Inquiry
  • Product code: LINS901169
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474417-79-3 / (2S,4S)-4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 474417-79-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
474417-79-3
Multi CAS
Yes
Molecular Formula
C11F2H17NO4
Molecular Weight
265.250000
Exact Mass
265.112564
InChI
InChI=1S/C11H17F2NO4/c1-11(2,3)18-10(17)14-5-6(8(12)13)4-7(14)9(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)/t6-,7-/m0/s1
InChIKey
MYGMUZRVGABZMM-BQBZGAKWSA-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
58.47
TPSA
66.84

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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