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CAS 1608495-27-7 (S)-2-(tert-butoxycarbonyl)-2-azaspiro[4.4]nonane-3-carboxylic acid molecular structure lightbox
CAS RN: 1608495-27-7

(S)-2-(tert-butoxycarbonyl)-2-azaspiro[4.4]nonane-3-carboxylic acid

  • Product code: SSC-068594
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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 1608495-27-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1608495-27-7 / (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.4]nonane-3-carboxylic acid

Standard CAS: 1608495-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1608495-27-7
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O
InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-9-14(6-4-5-7-14)8-10(15)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKey
FWOIYCWMKBOPEY-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.88
TPSA
66.84

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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