CAS RN: 2380783-50-4
1,2-Pyrrolidinedicarboxylic acid, 4-phenoxy-, 1-(1,1-dimethylethyl) ester, (2R,4S)-
- Product code: SSC-115958
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2380783-50-4 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid
Basic Information
CAS
2380783-50-4
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC2=CC=CC=C2
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKey
IQFZJNCETIGXIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.84
TPSA
76.07
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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