CAS RN: 1233860-27-9
(S)-tert-butyl3-(2-nitrophenoxy)pyrrolidine-1-carboxylate
- Product code: SSC-027072
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 | Hong Kong | Inquiry |
1233860-27-9 / tert-butyl (3S)-3-(2-nitrophenoxy)pyrrolidine-1-carboxylate
Basic Information
CAS
1233860-27-9
Multi CAS
No
Molecular Formula
C15H20N2O5
Molecular Weight
308.330000
Exact Mass
308.137222
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)OC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-8-11(10-16)21-13-7-5-4-6-12(13)17(19)20/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
InChIKey
MMTLDQWOGUSHKN-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
79.94
TPSA
81.91
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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