CAS RN: 2173637-29-9
(3S,4R)-(4-Methyl-pyrrolidin-3-yl)-carbamic acid tert-butyl ester hydrochloride
- Product code: SSC-104900
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2173637-29-9 / tert-butyl N-[(3S,4R)-4-methylpyrrolidin-3-yl]carbamate;hydrochloride
Basic Information
CAS
2173637-29-9
Multi CAS
No
Molecular Formula
C10H21ClN2O2
Molecular Weight
236.740000
Exact Mass
236.129156
SMILES
C[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C10H20N2O2.ClH/c1-7-5-11-6-8(7)12-9(13)14-10(2,3)4;/h7-8,11H,5-6H2,1-4H3,(H,12,13);1H/t7-,8-;/m1./s1
InChIKey
RZXBZGWTVRXEHJ-SCLLHFNJSA-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
62.44
TPSA
50.36
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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