CAS RN: 102389-88-8
Dimethyl trans-(+/-)-pyrrolidine-3,4-dicarboxylate
- Product code: SSC-003669
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
102389-88-8 / dimethyl (3S,4S)-pyrrolidine-3,4-dicarboxylate
trans-Dimethyl pyrrolidine-3,4-dicarboxylate | SCHEMBL9151103 | AKOS005264438
Basic Information
CAS
102389-88-8
Multi CAS
Yes
Molecular Formula
C8H13NO4
Molecular Weight
187.190000
Exact Mass
187.084458
SMILES
COC(=O)[C@@H]1CNC[C@H]1C(=O)OC
InChI
InChI=1S/C8H13NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKey
DEONENFBMPLKOR-PHDIDXHHSA-N
Synonyms
trans-Dimethyl pyrrolidine-3,4-dicarboxylate
SCHEMBL9151103
AKOS005264438
trans-Dimethylpyrrolidine-3,4-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.88
TPSA
64.63
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.73
XLogP3
-0.7
Consensus LogP
-0.75
Log S (ESOL)
-0.34
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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