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CAS 1980007-35-9 (3S,6S)-5-[(tert-butoxy)carbonyl]-1,1-difluoro-5-azaspiro[2.4]heptane-6-carboxylic acid molecular structure lightbox
CAS RN: 1980007-35-9

(3S,6S)-5-[(tert-butoxy)carbonyl]-1,1-difluoro-5-azaspiro[2.4]heptane-6-carboxylic acid

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260327 100mg In stock Shanghai, Wuhan Inquiry
Batchno.20260523 1g In stock Shanghai Inquiry
Batchno.20250116 250mg In stock Shanghai Inquiry
Batchno.20250928 25mg In stock Shanghai Inquiry
Batchno.20250421 50mg In stock Shanghai Inquiry
  • Product code: SSC-093328
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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: ＞97%
  • 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 1980007-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1980007-35-9 / (3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

Standard CAS: 1980007-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1980007-35-9
Multi CAS
No
Molecular Formula
C12H17F2NO4
Molecular Weight
277.260000
Exact Mass
277.112564
SMILES
CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(=O)O)CC2(F)F
InChI
InChI=1S/C12H17F2NO4/c1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17/h7H,4-6H2,1-3H3,(H,16,17)/t7-,11-/m0/s1
InChIKey
OXXSWURHJYLTIL-CPCISQLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.98
TPSA
66.84

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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