![CAS 1001667-24-8 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-Cyclopropanecarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1001667-24-8.gif)
CAS RN: 1001667-24-8
1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-Cyclopropanecarboxylic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1001667-24-8
- Purity/Analytical Methods: >99.0%
1001667-24-8 / 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
1-{[(tert-butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylic acid | 1-((tert-Butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acid | MFCD14525711
Basic Information
CAS
1001667-24-8
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)NC1(CC1C=C)C(=O)O
InChI
InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)
InChIKey
RFAQWADNTLIWMG-UHFFFAOYSA-N
Synonyms
1-{[(tert-butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylic acid
1-((tert-Butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acid
MFCD14525711
2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
(1R,2S)-1-Boc-2-vinylcyclopropanecarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.04
TPSA
75.63
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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