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CAS 1980007-36-0 (7S)-6-tert-butoxycarbonyl-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid molecular structure lightbox
CAS RN: 1980007-36-0

(7S)-6-tert-butoxycarbonyl-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid

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Batchno.20251113 100mg / 500mg Out of stock 15 business days Inquiry
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1980007-36-0 / (7S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid

(7S)-6-tert-butoxycarbonyl-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid | (S)-6-(tert-Butoxycarbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid | MFCD28396435

Standard CAS: 1980007-36-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1980007-36-0
Multi CAS
Yes
Molecular Formula
C13F2H19NO4
Molecular Weight
291.290000
Exact Mass
291.128214
SMILES
CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC(C2)(F)F
InChI
InChI=1S/C13H19F2NO4/c1-11(2,3)20-10(19)16-7-12(4-8(16)9(17)18)5-13(14,15)6-12/h8H,4-7H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKey
HPLUHOJHYYJMSU-QMMMGPOBSA-N
Synonyms
(7S)-6-tert-butoxycarbonyl-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid (S)-6-(tert-Butoxycarbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxylic acid MFCD28396435 DTXSID001118270 Boc-L-Pro(4-c(CH2CF2CH2)-OH

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.59
TPSA
66.84

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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