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CAS 1890002-32-0 tert-butyl N-[5-[(aminooxy)methyl]-2-methylphenyl]carbamate molecular structure lightbox
CAS RN: 1890002-32-0

tert-butyl N-[5-[(aminooxy)methyl]-2-methylphenyl]carbamate

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1890002-32-0 / tert-butyl N-[5-(aminooxymethyl)-2-methylphenyl]carbamate

tert-butyl N-{5-[(aminooxy)methyl]-2-methylphenyl}carbamate | EN300-1881862

Standard CAS: 1890002-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890002-32-0
Multi CAS
No
Molecular Formula
C13H20N2O3
Molecular Weight
252.310000
Exact Mass
252.147393
SMILES
CC1=C(C=C(C=C1)CON)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H20N2O3/c1-9-5-6-10(8-17-14)7-11(9)15-12(16)18-13(2,3)4/h5-7H,8,14H2,1-4H3,(H,15,16)
InChIKey
WBQOXFPWVLNYEC-UHFFFAOYSA-N
Synonyms
tert-butyl N-{5-[(aminooxy)methyl]-2-methylphenyl}carbamate EN300-1881862

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.01
TPSA
73.58

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
1.4
Consensus LogP
2.18
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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