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CAS 1700609-37-5 4-Morpholinecarboxylic acid, 2-methyl-6-[(phenylmethoxy)methyl]-, 1,1-dimethylethyl ester, (2R,6R)- molecular structure lightbox
CAS RN: 1700609-37-5

4-Morpholinecarboxylic acid, 2-methyl-6-[(phenylmethoxy)methyl]-, 1,1-dimethylethyl ester, (2R,6R)-

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  • Product code: starshine_CAS1700609-37-5
  • Purity/Analytical Methods: >99.0%
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1700609-37-5 / tert-butyl (2R,6R)-2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate

Standard CAS: 1700609-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1700609-37-5
Multi CAS
No
Molecular Formula
C18H27NO4
Molecular Weight
321.400000
Exact Mass
321.194008
SMILES
C[C@@H]1CN(C[C@@H](O1)COCC2=CC=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO4/c1-14-10-19(17(20)23-18(2,3)4)11-16(22-14)13-21-12-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-/m1/s1
InChIKey
AZVONLVQWNNDJK-GDBMZVCRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
88.24
TPSA
48

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.89
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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