CAS RN: 675834-17-0
methyl 1-benzyl-3-(tert-butoxycarbonylamino)pyrrolidine-3-carboxylate
- Product code: SSC-177275
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
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
675834-17-0 / methyl 1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
Basic Information
CAS
675834-17-0
Multi CAS
Yes
Molecular Formula
C18H26N2O4
Molecular Weight
334.400000
Exact Mass
334.189257
InChI
InChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)19-18(15(21)23-4)10-11-20(13-18)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,19,22)
InChIKey
FZSVWOFPFVPDFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.45
TPSA
67.87
LogP / Solubility
WLOGP
2.33
MLOGP
2.07
XLogP3
2.4
Consensus LogP
2.27
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
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)
-3.11
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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