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CAS 2167470-91-7 tert-butyl 3,3-difluorooctahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate molecular structure lightbox
CAS RN: 2167470-91-7

tert-butyl 3,3-difluorooctahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2167470-91-7
  • Purity/Analytical Methods: >99.0%
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2167470-91-7 / tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

Standard CAS: 2167470-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2167470-91-7
Multi CAS
No
Molecular Formula
C12H20F2N2O2
Molecular Weight
262.300000
Exact Mass
262.149284
SMILES
CC(C)(C)OC(=O)N1CCC2C(C1)C(CN2)(F)F
InChI
InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-9-8(6-16)12(13,14)7-15-9/h8-9,15H,4-7H2,1-3H3
InChIKey
JDVNFFNXDUWBPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.65
TPSA
41.57

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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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