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CAS 2170372-30-0 benzyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate molecular structure lightbox
CAS RN: 2170372-30-0

benzyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS2170372-30-0
  • Purity/Analytical Methods: >99.0%
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2170372-30-0 / benzyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate

Standard CAS: 2170372-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2170372-30-0
Multi CAS
No
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
C1C2(CC1(OC2)CO)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C14H17NO4/c16-9-14-7-13(8-14,10-19-14)15-12(17)18-6-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,15,17)
InChIKey
RIRJCEFKMQDQJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.5
TPSA
67.79

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
0.6
Consensus LogP
0.96
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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