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CAS 135097-68-6 (R)-tert-butyl 2-((benzyloxy)methyl)morpholine-4-carboxylate molecular structure lightbox
CAS RN: 135097-68-6

(R)-tert-butyl 2-((benzyloxy)methyl)morpholine-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135097-68-6
  • Purity/Analytical Methods: >99.0%
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135097-68-6 / tert-butyl (2R)-2-(phenylmethoxymethyl)morpholine-4-carboxylate

Standard CAS: 135097-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135097-68-6
Multi CAS
No
Molecular Formula
C17H25NO4
Molecular Weight
307.400000
Exact Mass
307.178358
SMILES
CC(C)(C)OC(=O)N1CCO[C@H](C1)COCC2=CC=CC=C2
InChI
InChI=1S/C17H25NO4/c1-17(2,3)22-16(19)18-9-10-21-15(11-18)13-20-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m1/s1
InChIKey
KECCCNNRVKAUBS-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
83.65
TPSA
48

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.2
Consensus LogP
2.52
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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