CAS RN: 1217686-40-2
(S)-1-(tert-Butoxycarbonyl)-2-(4-iodobenzyl)pyrrolidine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS898224
1217686-40-2 / (2S)-2-[(4-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
1217686-40-2
Multi CAS
No
Molecular Formula
C17H22INO4
Molecular Weight
431.300000
Exact Mass
431.059360
SMILES
CC(C)(C)OC(=O)N1CCC[C@]1(CC2=CC=C(C=C2)I)C(=O)O
InChI
InChI=1S/C17H22INO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKey
NXSXNFISDKPVCF-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.4
TPSA
66.84
LogP / Solubility
WLOGP
3.69
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.55
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
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
Yes
Log Kp (skin permeation)
-2.73
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
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