![CAS 2103402-31-7 tert-butyl 5-chloro-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2103402-31-7.png)
CAS RN: 2103402-31-7
tert-butyl 5-chloro-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2103402-31-7
- Purity/Analytical Methods: >99.0%
2103402-31-7 / tert-butyl 5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
2103402-31-7
Multi CAS
No
Molecular Formula
C17H21ClN2O3
Molecular Weight
336.800000
Exact Mass
336.124070
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)Cl)NC2=O
InChI
InChI=1S/C17H21ClN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-10-11(18)4-5-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKey
RNXZBWKYWNTRSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.8
TPSA
58.64
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
2.6
Consensus LogP
3.1
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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