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CAS 2055840-97-4 rel-methyl (3S,4S)-4-{[(1R)-1-phenylethyl]amino}oxolane-3-carboxylate molecular structure lightbox
CAS RN: 2055840-97-4

rel-methyl (3S,4S)-4-{[(1R)-1-phenylethyl]amino}oxolane-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2055840-97-4
  • Purity/Analytical Methods: >99.0%
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2055840-97-4 / methyl (3S,4S)-4-[[(1R)-1-phenylethyl]amino]oxolane-3-carboxylate

Standard CAS: 2055840-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055840-97-4
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
C[C@H](C1=CC=CC=C1)N[C@@H]2COC[C@H]2C(=O)OC
InChI
InChI=1S/C14H19NO3/c1-10(11-6-4-3-5-7-11)15-13-9-18-8-12(13)14(16)17-2/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12-,13-/m1/s1
InChIKey
VYWULYQHYAJIJY-RAIGVLPGSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.11
TPSA
47.56

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.8
Consensus LogP
1.56
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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