CAS RN: 1007881-98-2
(S)-tert-butyl 2-(5-(4-broMophenyl)-1h-iMidazol-2-yl)pyrrolidine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1007881-98-2
- Purity/Analytical Methods: >99.0%
1007881-98-2 / tert-butyl (2S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
(S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate | MFCD21496634 | C18H23BrN2O4
Basic Information
CAS
1007881-98-2
Multi CAS
Yes
Molecular Formula
C18H23BrN2O4
Molecular Weight
411.300000
Exact Mass
410.084120
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-14(21)16(23)20-11-15(22)12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKey
ZUVCUAVWIIYSEL-AWEZNQCLSA-N
Synonyms
(S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate
MFCD21496634
C18H23BrN2O4
1-Pyrrolidinecarboxylic acid, 2-[[[2-(4-bromophenyl)-2-oxoethyl]amino]carbonyl]-, 1,1-dimethylethyl ester, (2S)-
tert-butyl (S)-2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.44
TPSA
75.71
LogP / Solubility
WLOGP
3.15
MLOGP
2.8
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1007882-12-3 (S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-y molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1007882-12-3.gif)
![CAS 1007882-23-6 1-Pyrrolidinecarboxylic acid, 2,2′-([1,1′-biphenyl]-4,4′-diyldi-1H-iMidazole-5,2-diyl)bis-, 1,1′-bis(1,1-diMethylethyl) ester, (2S,2’S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1007882-23-6.gif)
