CAS RN: 1707290-21-8
tert-butyl (3R,4S)-3-amino-4-(((benzyloxy)carbonyl)amino)piperidine-1-carboxylate
- Product code: SSC-075173
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1707290-21-8 / tert-butyl (3R,4S)-3-amino-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
Basic Information
CAS
1707290-21-8
Multi CAS
No
Molecular Formula
C18H27N3O4
Molecular Weight
349.400000
Exact Mass
349.200156
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](C1)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-9-15(14(19)11-21)20-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,19H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
InChIKey
RBQHRSMMDLWGKF-CABCVRRESA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.95
TPSA
93.89
LogP / Solubility
WLOGP
2.25
MLOGP
2
XLogP3
1.6
Consensus LogP
1.95
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-3.25
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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