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CAS 2870642-46-7 ethyl 2-oxa-7-azaspiro[3.4]octane-6-carboxylate molecular structure lightbox
CAS RN: 2870642-46-7

ethyl 2-oxa-7-azaspiro[3.4]octane-6-carboxylate

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Batchno.20251213 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
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2870642-46-7 / ethyl 2-oxa-7-azaspiro[3.4]octane-6-carboxylate

Ethyl 2-oxa-6-azaspiro[3.4]octane-7-carboxylate | ETHYL 2-OXA-7-AZASPIRO[3.4]OCTANE-6-CARBOXYLATE | MFCD35150420

Standard CAS: 2870642-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2870642-46-7
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
SMILES
CCOC(=O)C1CC2(CN1)COC2
InChI
InChI=1S/C9H15NO3/c1-2-13-8(11)7-3-9(4-10-7)5-12-6-9/h7,10H,2-6H2,1H3
InChIKey
ZKUDIKVJRMLYNV-UHFFFAOYSA-N
Synonyms
Ethyl 2-oxa-6-azaspiro[3.4]octane-7-carboxylate ETHYL 2-OXA-7-AZASPIRO[3.4]OCTANE-6-CARBOXYLATE MFCD35150420 H62318 EN300-39917933

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.29
TPSA
47.56

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.07
Consensus LogP
-0.05
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
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)
-3.9

Drug-likeness / Medicinal Chemistry

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

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