CAS RN: 2097804-92-5
(R)-3-(Boc-amino)-N,N-dimethylpyrrolidine-1-carboxamide
- Product code: SSC-099605
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2097804-92-5 / tert-butyl N-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]carbamate
Basic Information
CAS
2097804-92-5
Multi CAS
No
Molecular Formula
C12H23N3O3
Molecular Weight
257.330000
Exact Mass
257.173942
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C(=O)N(C)C
InChI
InChI=1S/C12H23N3O3/c1-12(2,3)18-10(16)13-9-6-7-15(8-9)11(17)14(4)5/h9H,6-8H2,1-5H3,(H,13,16)/t9-/m1/s1
InChIKey
FHUBDEHTPCQZNQ-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.43
TPSA
61.88
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.6
Consensus LogP
1
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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