ethyl 3-(azetidin-1-ium-1-yl)propanoate

C8H16NO2+ — CID 40784863

IUPACethyl 3-(azetidin-1-ium-1-yl)propanoate
SMILESCCOC(=O)CC[NH+]1CCC1
InChIInChI=1S/C8H15NO2/c1-2-11-8(10)4-7-9-5-3-6-9/h2-7H2,1H3/p+1
InChIKeyJHEBCRMYKMBVBX-UHFFFAOYSA-O
MW158.22 g/mol
LogP-0.77
Rot. Bonds4

About ethyl 3-(azetidin-1-ium-1-yl)propanoate

ethyl 3-(azetidin-1-ium-1-yl)propanoate (PubChem CID 40784863) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is ethyl 3-(azetidin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(azetidin-1-ium-1-yl)propanoate
PubChem CID40784863
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Nameethyl 3-(azetidin-1-ium-1-yl)propanoate
SMILESCCOC(=O)CC[NH+]1CCC1
InChIInChI=1S/C8H15NO2/c1-2-11-8(10)4-7-9-5-3-6-9/h2-7H2,1H3/p+1
InChIKeyJHEBCRMYKMBVBX-UHFFFAOYSA-O
XLogP-0.77
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
CID 6950355
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
ethyl 3-iodopropanoate
CID 10911297
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-sulfanylpropanoate
CID 21625
CID 135037216
CID 135037216
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azetidin-1-ium-1-yl)propanoate?
The IUPAC name of ethyl 3-(azetidin-1-ium-1-yl)propanoate (CID 40784863) is ethyl 3-(azetidin-1-ium-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(azetidin-1-ium-1-yl)propanoate?
The canonical SMILES for ethyl 3-(azetidin-1-ium-1-yl)propanoate is CCOC(=O)CC[NH+]1CCC1.
What is the InChIKey of ethyl 3-(azetidin-1-ium-1-yl)propanoate?
The InChIKey is JHEBCRMYKMBVBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2/c1-2-11-8(10)4-7-9-5-3-6-9/h2-7H2,1H3/p+1.
What are the key properties of ethyl 3-(azetidin-1-ium-1-yl)propanoate?
ethyl 3-(azetidin-1-ium-1-yl)propanoate has a molecular weight of 158.22 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azetidin-1-ium-1-yl)propanoate is sourced from PubChem (CID 40784863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).