CAS RN: 1212062-74-2
(R)-3-FORMYL-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
- Product code: starshine_CAS1212062-74-2
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 | Beijing | Inquiry |
1212062-74-2 / benzyl (3R)-3-formylpyrrolidine-1-carboxylate
(R)-1-N-Cbz-3-Formyl-pyrrolidine | (R)-BENZYL 3-FORMYLPYRROLIDINE-1-CARBOXYLATE | benzyl (3R)-3-formylpyrrolidine-1-carboxylate
Basic Information
CAS
1212062-74-2
Multi CAS
Yes
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
SMILES
C1CN(C[C@@H]1C=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2/t12-/m1/s1
InChIKey
GDPSCBPOCONUDM-GFCCVEGCSA-N
Synonyms
(R)-1-N-Cbz-3-Formyl-pyrrolidine
(R)-BENZYL 3-FORMYLPYRROLIDINE-1-CARBOXYLATE
benzyl (3R)-3-formylpyrrolidine-1-carboxylate
(R)-3-Formyl-pyrrolidine-1-carboxylic acid benzyl ester
MFCD06796595
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
62.37
TPSA
46.61
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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