CAS RN: 1923238-60-1
tert-butyl (cis)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-ylcarbamate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1923238-60-1
- Purity/Analytical Methods: >99.0%
1923238-60-1 / tert-butyl N-[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]carbamate
Basic Information
CAS
1923238-60-1
Multi CAS
No
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](OC1)CO
InChI
InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-8-4-5-9(6-13)15-7-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m1/s1
InChIKey
LKBZAGUOZDYGKG-RKDXNWHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.22
TPSA
67.79
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
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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