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CAS 2640149-78-4 tert-butyl (7S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate;hydrochloride molecular structure lightbox
CAS RN: 2640149-78-4

tert-butyl (7S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate;hydrochloride

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Batchno.20250201 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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2640149-78-4 / tert-butyl (7S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate;hydrochloride

tert-butyl (7S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate;hydrochloride | MFCD32689930 | tert-Butyl (S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate hydrochloride

Standard CAS: 2640149-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2640149-78-4
Multi CAS
Yes
Molecular Formula
C11H21CLN2O3
Molecular Weight
264.750000
Exact Mass
264.124070
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(CO2)N.Cl
InChI
InChI=1S/C11H20N2O3.ClH/c1-10(2,3)16-9(14)13-6-11(7-13)4-8(12)5-15-11;/h8H,4-7,12H2,1-3H3;1H/t8-;/m0./s1
InChIKey
FZTYQLQXIFUFKS-QRPNPIFTSA-N
Synonyms
tert-butyl (7S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate;hydrochloride MFCD32689930 tert-Butyl (S)-7-amino-5-oxa-2-azaspiro[3.4]octane-2-carboxylate hydrochloride TERT-BUTYL (7S)-7-AMINO-5-OXA-2-AZASPIRO[3.4]OCTANE-2-CARBOXYLATE HYDROCHLORIDE (7S)-2-Boc-7-amino-5-oxa-2-azaspiro[3.4]octane HCl

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
66.33
TPSA
64.79

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.15
Consensus LogP
1.11
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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