![CAS 1273562-87-0 Cis-Tert-Butyl 3-Oxotetrahydro-2H-Furo[2,3-C]Pyrrole-5(3H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1273562-87-0.gif)
CAS RN: 1273562-87-0
Cis-Tert-Butyl 3-Oxotetrahydro-2H-Furo[2,3-C]Pyrrole-5(3H)-Carboxylate
- Product code: SSC-034863
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1273562-87-0 / tert-butyl (3aS,6aS)-3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
Basic Information
CAS
1273562-87-0
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCC2=O
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-4-7-8(13)6-15-9(7)5-12/h7,9H,4-6H2,1-3H3/t7-,9-/m1/s1
InChIKey
DBPSJEHUCPWPIW-VXNVDRBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.04
TPSA
55.84
LogP / Solubility
WLOGP
0.82
MLOGP
0.73
XLogP3
0.4
Consensus LogP
0.65
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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