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CAS 1263077-92-4 (3R)-6,6-Dimethyl-morpholine-3,4-dicarboxylic acid 4-tert-butyl ester molecular structure lightbox
CAS RN: 1263077-92-4

(3R)-6,6-Dimethyl-morpholine-3,4-dicarboxylic acid 4-tert-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1263077-92-4
  • Purity/Analytical Methods: >99.0%
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1263077-92-4 / (3R)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

Standard CAS: 1263077-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263077-92-4
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC1(CN([C@H](CO1)C(=O)O)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-12(4,5)17-6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m1/s1
InChIKey
AAEZKWUAXIQWAS-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.39
TPSA
76.07

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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