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CAS 1419100-98-3 2-Boc-5-oxo-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid molecular structure lightbox
CAS RN: 1419100-98-3

2-Boc-5-oxo-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid

  • Product code: SSC-052584
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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: 0.25g
  • Available purity: ≥95%
  • 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 1419100-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1419100-98-3 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

Standard CAS: 1419100-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1419100-98-3
Multi CAS
No
Molecular Formula
C13H19NO5
Molecular Weight
269.290000
Exact Mass
269.126323
SMILES
CC(C)(C)OC(=O)N1CC2CC(=O)CC2C1C(=O)O
InChI
InChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-6-7-4-8(15)5-9(7)10(14)11(16)17/h7,9-10H,4-6H2,1-3H3,(H,16,17)
InChIKey
KMDJCCBSGFKRFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.58
TPSA
83.91

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
0.5
Consensus LogP
0.98
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

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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