CAS RN: 1076198-38-3
3-(MALEIMIDOPROPANE-1-CARBONYL-1-(TERT-BUTYL)CARBAZATE
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- Product code: starshine_CAS1076198-38-3
- Purity/Analytical Methods: >99.0%
1076198-38-3 / tert-butyl N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]carbamate
3-(Maleimidopropane-1-carbonyl-1-(tert-butyl)carbazate | tert-Butyl 2-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoyl)hydrazinecarboxylate | tert-butyl N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]carbamate
Basic Information
CAS
1076198-38-3
Multi CAS
No
Molecular Formula
C12H17N3O5
Molecular Weight
283.280000
Exact Mass
283.116821
SMILES
CC(C)(C)OC(=O)NNC(=O)CCN1C(=O)C=CC1=O
InChI
InChI=1S/C12H17N3O5/c1-12(2,3)20-11(19)14-13-8(16)6-7-15-9(17)4-5-10(15)18/h4-5H,6-7H2,1-3H3,(H,13,16)(H,14,19)
InChIKey
RQBQFETUSNMAAI-UHFFFAOYSA-N
Synonyms
3-(Maleimidopropane-1-carbonyl-1-(tert-butyl)carbazate
tert-Butyl 2-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoyl)hydrazinecarboxylate
tert-butyl N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]carbamate
MFCD09840851
2-[3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester;
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.99
TPSA
104.81
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.4
Consensus LogP
-0.22
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55
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
1.5
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![CAS 1076198-93-0 6-Benzyl-5,7-dioxo-hexahydropyrrolo[3,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1076198-93-0.gif)
