CAS RN: 170034-39-6
cis-Methyl 1-benzyl-4-(tert-butoxycarbonylaMino)-pyrrolidine-3-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250103 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS170034-39-6
- Purity/Analytical Methods: >99.0%
170034-39-6 / methyl (3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
Basic Information
CAS
170034-39-6
Multi CAS
No
Molecular Formula
C18H26N2O4
Molecular Weight
334.400000
Exact Mass
334.189257
SMILES
CC(C)(C)OC(=O)N[C@@H]1CN(C[C@@H]1C(=O)OC)CC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-12-20(11-14(15)16(21)23-4)10-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15+/m0/s1
InChIKey
MDCRPZPQWWVTKY-LSDHHAIUSA-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
90.38
TPSA
67.87
LogP / Solubility
WLOGP
2.18
MLOGP
1.94
XLogP3
2.7
Consensus LogP
2.27
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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