ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride

C10H18ClNO3 — CID 134821003

IUPACethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCN1CC2CC1CO2.Cl
InChIInChI=1S/C10H17NO3.ClH/c1-2-13-10(12)3-4-11-6-9-5-8(11)7-14-9;/h8-9H,2-7H2,1H3;1H
InChIKeyMLQWGLQAQWSJFE-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.83
Rot. Bonds4

About ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride

ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride (PubChem CID 134821003) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride
PubChem CID134821003
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nameethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCN1CC2CC1CO2.Cl
InChIInChI=1S/C10H17NO3.ClH/c1-2-13-10(12)3-4-11-6-9-5-8(11)7-14-9;/h8-9H,2-7H2,1H3;1H
InChIKeyMLQWGLQAQWSJFE-UHFFFAOYSA-N
XLogP0.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
CID 117050417
ethyl 1-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-2-carboxylate
CID 118992889
ethyl 3-[2-(2-aminoethyl)-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 117050827
(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
CID 130875116
ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoate
CID 25113400
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
ethyl 6-[(2R,5S)-2,5-dimethylmorpholin-4-yl]hexanoate
CID 95392283
ethyl 6-[(2S,5S)-2,5-dimethylmorpholin-4-yl]hexanoate
CID 95392282
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
ethyl (2R)-1-(3-methoxy-3-oxopropyl)aziridine-2-carboxylate
CID 2053588
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide
CID 130979675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride (CID 134821003) is ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride is CCOC(=O)CCN1CC2CC1CO2.Cl.
What is the InChIKey of ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride?
The InChIKey is MLQWGLQAQWSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3.ClH/c1-2-13-10(12)3-4-11-6-9-5-8(11)7-14-9;/h8-9H,2-7H2,1H3;1H.
What are the key properties of ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride?
ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride has a molecular weight of 235.71 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 134821003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).