CAS RN: 1255099-67-2
3-(N-tert-butoxycarbonyl)amino-4-hydroxymethyl-N-benzyloxycarbonylpyrrolidine
- Product code: SSC-030255
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1255099-67-2 / benzyl 3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
Basic Information
CAS
1255099-67-2
Multi CAS
No
Molecular Formula
C18H26N2O5
Molecular Weight
350.400000
Exact Mass
350.184172
SMILES
CC(C)(C)OC(=O)NC1CN(CC1CO)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-15-10-20(9-14(15)11-21)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3,(H,19,22)
InChIKey
UVYCLXXPQAPHKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.93
TPSA
88.1
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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