CAS RN: 2222683-66-9
(S)-(3-Methyl-pyrrolidin-3-yl)-carbamic acid tert-butyl ester hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2222683-66-9
- Purity/Analytical Methods: >99.0%
2222683-66-9 / tert-butyl N-[(3S)-3-methylpyrrolidin-3-yl]carbamate;hydrochloride
Basic Information
CAS
2222683-66-9
Multi CAS
No
Molecular Formula
C10H21ClN2O2
Molecular Weight
236.740000
Exact Mass
236.129156
SMILES
C[C@@]1(CCNC1)NC(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C10H20N2O2.ClH/c1-9(2,3)14-8(13)12-10(4)5-6-11-7-10;/h11H,5-7H2,1-4H3,(H,12,13);1H/t10-;/m0./s1
InChIKey
WZMVQVILSXAFCT-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.51
TPSA
50.36
LogP / Solubility
WLOGP
1.68
MLOGP
1.49
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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