CAS RN: 1233859-90-9
(S)-tert-Butyl 1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-ylcarbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250126 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1233859-90-9
- Purity/Analytical Methods: >99.0%
1233859-90-9 / tert-butyl N-[(3S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]carbamate
Basic Information
CAS
1233859-90-9
Multi CAS
No
Molecular Formula
C15H20FN3O4
Molecular Weight
325.340000
Exact Mass
325.143784
SMILES
CC(C)(C)OC(=O)N[C@H]1CCN(C1)C2=C(C=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C15H20FN3O4/c1-15(2,3)23-14(20)17-11-6-7-18(9-11)12-5-4-10(16)8-13(12)19(21)22/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKey
QZRUKZQHWCUKPH-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.04
TPSA
84.71
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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)
-2.69
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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