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CAS 1353958-77-6 3-(Benzooxazol-2-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1353958-77-6

3-(Benzooxazol-2-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batchno.20260429 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353958-77-6
  • Purity/Analytical Methods: >99.0%
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1353958-77-6 / tert-butyl 3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate

Standard CAS: 1353958-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353958-77-6
Multi CAS
No
Molecular Formula
C16H21N3O3
Molecular Weight
303.360000
Exact Mass
303.158292
SMILES
CC(C)(C)OC(=O)N1CCC(C1)NC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)17-14-18-12-6-4-5-7-13(12)21-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKey
VKBBFNBSDFUDDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.84
TPSA
67.6

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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