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CAS 2830275-15-3 tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate hydrochloride molecular structure lightbox
CAS RN: 2830275-15-3

tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate hydrochloride

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2830275-15-3 / tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate;hydrochloride

tert-Butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate hydrochloride | tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate;hydrochloride | MFCD34474367

Standard CAS: 2830275-15-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2830275-15-3
Multi CAS
No
Molecular Formula
C11H21CLN2O3
Molecular Weight
264.750000
Exact Mass
264.124070
SMILES
CC(C)(C)OC(=O)N1CC2(C1)COCCN2.Cl
InChI
InChI=1S/C11H20N2O3.ClH/c1-10(2,3)16-9(14)13-6-11(7-13)8-15-5-4-12-11;/h12H,4-8H2,1-3H3;1H
InChIKey
OKAQAACGIWQGLF-UHFFFAOYSA-N
Synonyms
tert-Butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate hydrochloride tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2-carboxylate;hydrochloride MFCD34474367 PS-17347 CS-0185538

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.61
TPSA
50.8

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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