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CAS 2177255-04-6 tert-Butyl (1R,4R)-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate molecular structure lightbox
CAS RN: 2177255-04-6

tert-Butyl (1R,4R)-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 100mg Out of stock 15 business days Inquiry
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2177255-04-6 / tert-butyl (1R)-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-Butyl (1R)-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate | SCHEMBL31141326 | PS-18380

Standard CAS: 2177255-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2177255-04-6
Multi CAS
Yes
Molecular Formula
C11H19NO4
Molecular Weight
229.270000
Exact Mass
229.131408
SMILES
CC(C)(C)OC(=O)N1CC2(CC1CO2)CO
InChI
InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-6-11(7-13)4-8(12)5-15-11/h8,13H,4-7H2,1-3H3/t8?,11-/m1/s1
InChIKey
MXDZFXHHNOXHLF-QHDYGNBISA-N
Synonyms
tert-Butyl (1R)-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate SCHEMBL31141326 PS-18380 CS-0080150 F604107

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.11
TPSA
59

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.1
Consensus LogP
0.51
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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