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CAS 1214741-20-4 3-(1,1-diMethylethyl)-7a-ethenyldihydro-, (3R,7aR)-1H,3H-Pyrrolo[1,2-c]oxazole-1,5(6H)-dione molecular structure lightbox
CAS RN: 1214741-20-4

3-(1,1-diMethylethyl)-7a-ethenyldihydro-, (3R,7aR)-1H,3H-Pyrrolo[1,2-c]oxazole-1,5(6H)-dione

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2 package records0 with current stock1 grade group
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Batchno.20251105 100mg Out of stock Inquiry
Batchno.20250822 250mg Out of stock Inquiry
  • Product code: starshine_CAS1214741-20-4
  • Purity/Analytical Methods: >99.0%
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1214741-20-4 / (3R,7aR)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

Standard CAS: 1214741-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214741-20-4
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(=O)O1)C=C
InChI
InChI=1S/C12H17NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,9H,1,6-7H2,2-4H3/t9-,12+/m1/s1
InChIKey
BTUAJNQTKSSATQ-SKDRFNHKSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.34
TPSA
46.61

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.04

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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