CAS RN: 195877-54-4
(S)-1-BOC-4-(2-CBZ-AMINO-2-METHOXYCARBONYL-ETHYL)PIPERIDINE
- Product code: SSC-092607
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 | Shanghai | Inquiry |
195877-54-4 / tert-butyl 4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
Basic Information
CAS
195877-54-4
Multi CAS
No
Molecular Formula
C22H32N2O6
Molecular Weight
420.500000
Exact Mass
420.226037
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)24-12-10-16(11-13-24)14-18(19(25)28-4)23-20(26)29-15-17-8-6-5-7-9-17/h5-9,16,18H,10-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKey
DETHWRBYCXAMSF-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.71
TPSA
94.17
LogP / Solubility
WLOGP
3.49
MLOGP
3.1
XLogP3
3.4
Consensus LogP
3.33
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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