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CAS 215918-38-0 (2S,4S)-1-tert-butyl 2-methyl 4-methoxypyrrolidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 215918-38-0

(2S,4S)-1-tert-butyl 2-methyl 4-methoxypyrrolidine-1,2-dicarboxylate

  • Product code: SSC-103490
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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 215918-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

215918-38-0 / 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methoxypyrrolidine-1,2-dicarboxylate

Standard CAS: 215918-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215918-38-0
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)OC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-7-8(16-4)6-9(13)10(14)17-5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKey
NZGOSPJWFBSVFT-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
64.16
TPSA
65.07

LogP / Solubility

WLOGP
1.18
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.46

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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