CAS RN: 1000370-80-8
(R)-3-(2-AMino-phenylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester
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.20250502 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1000370-80-8
- Purity/Analytical Methods: >99.0%
1000370-80-8 / tert-butyl (3R)-3-(2-aminoanilino)pyrrolidine-1-carboxylate
1000370-80-8 | (R)-tert-Butyl 3-((2-aminophenyl)amino)pyrrolidine-1-carboxylate | tert-butyl (3R)-3-(2-aminoanilino)pyrrolidine-1-carboxylate
Basic Information
CAS
1000370-80-8
Multi CAS
Yes
Molecular Formula
C15H23N3O2
Molecular Weight
277.360000
Exact Mass
277.179027
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)NC2=CC=CC=C2N
InChI
InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-8-11(10-18)17-13-7-5-4-6-12(13)16/h4-7,11,17H,8-10,16H2,1-3H3/t11-/m1/s1
InChIKey
UPRQOXULXDFABD-LLVKDONJSA-N
Synonyms
1000370-80-8
(R)-tert-Butyl 3-((2-aminophenyl)amino)pyrrolidine-1-carboxylate
tert-butyl (3R)-3-(2-aminoanilino)pyrrolidine-1-carboxylate
(R)-3-(2-Amino-phenylamino)-pyrrolidine-1-carboxylic acid tert-butyl ester
1-Pyrrolidinecarboxylic acid, 3-[(2-aminophenyl)amino]-, 1,1-dimethylethyl ester, (3R)-
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.69
TPSA
67.59
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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