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CAS 117811-78-6 L-ZHPROMSME molecular structure lightbox
CAS RN: 117811-78-6

L-ZHPROMSME

  • Product code: SSC-017641
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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: ≥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 117811-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

117811-78-6 / 1-O-benzyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate

(2S,4R)-1-Benzyl 2-methyl 4-((methylsulfonyl)oxy)pyrrolidine-1,2-dicarboxylate | L-ZHPROMSME | MFCD11114416

Standard CAS: 117811-78-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117811-78-6
Multi CAS
Yes
Molecular Formula
C15H19NO7S
Molecular Weight
357.400000
Exact Mass
357.088223
SMILES
COC(=O)[C@@H]1C[C@H](CN1C(=O)OCC2=CC=CC=C2)OS(=O)(=O)C
InChI
InChI=1S/C15H19NO7S/c1-21-14(17)13-8-12(23-24(2,19)20)9-16(13)15(18)22-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKey
AKWWVKKYRCEOCX-OLZOCXBDSA-N
Synonyms
(2S,4R)-1-Benzyl 2-methyl 4-((methylsulfonyl)oxy)pyrrolidine-1,2-dicarboxylate L-ZHPROMSME MFCD11114416 (2S,4R)-1-Benzyl 2-methyl 4-((methylsulfonyl)-oxy)pyrrolidine-1,2-dicarboxylate 1-O-benzyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
83.47
TPSA
99.21

LogP / Solubility

WLOGP
0.92
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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