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CAS 2889384-92-1 tert-butyl N-[(1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate molecular structure lightbox
CAS RN: 2889384-92-1

tert-butyl N-[(1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

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2889384-92-1 / tert-butyl N-[(1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate | SCHEMBL30986103 | PS-19696

Standard CAS: 2889384-92-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2889384-92-1
Multi CAS
Yes
Molecular Formula
C12FH21N2O2
Molecular Weight
244.310000
Exact Mass
244.158706
SMILES
CC(C)(C)OC(=O)NC1CC2CCC(C1F)N2
InChI
InChI=1S/C12H21FN2O2/c1-12(2,3)17-11(16)15-9-6-7-4-5-8(14-7)10(9)13/h7-10,14H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,10+/m0/s1
InChIKey
NBYONZZBTJZHTF-SGIHWFKDSA-N
Synonyms
tert-butyl N-[(1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate SCHEMBL30986103 PS-19696 G15410 tert-Butyl ((1R,2R,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.62
TPSA
50.36

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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