ethyl 2-(azetidin-1-ium-3-yl)acetate chloride

C7H14ClNO2 — CID 69072402

IUPACethyl 2-(azetidin-1-ium-3-yl)acetate chloride
SMILESCCOC(=O)CC1C[NH2+]C1.[Cl-]
InChIInChI=1S/C7H13NO2.ClH/c1-2-10-7(9)3-6-4-8-5-6;/h6,8H,2-5H2,1H3;1H
InChIKeyKWCSLGGXQPNKCC-UHFFFAOYSA-N
MW179.65 g/mol
LogP-3.86
Rot. Bonds3

About ethyl 2-(azetidin-1-ium-3-yl)acetate chloride

ethyl 2-(azetidin-1-ium-3-yl)acetate chloride (PubChem CID 69072402) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is ethyl 2-(azetidin-1-ium-3-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(azetidin-1-ium-3-yl)acetate chloride
PubChem CID69072402
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-(azetidin-1-ium-3-yl)acetate chloride
SMILESCCOC(=O)CC1C[NH2+]C1.[Cl-]
InChIInChI=1S/C7H13NO2.ClH/c1-2-10-7(9)3-6-4-8-5-6;/h6,8H,2-5H2,1H3;1H
InChIKeyKWCSLGGXQPNKCC-UHFFFAOYSA-N
XLogP-3.86
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-3.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-1-ium-3-yl)acetate chloride?
The IUPAC name of ethyl 2-(azetidin-1-ium-3-yl)acetate chloride (CID 69072402) is ethyl 2-(azetidin-1-ium-3-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(azetidin-1-ium-3-yl)acetate chloride?
The canonical SMILES for ethyl 2-(azetidin-1-ium-3-yl)acetate chloride is CCOC(=O)CC1C[NH2+]C1.[Cl-].
What is the InChIKey of ethyl 2-(azetidin-1-ium-3-yl)acetate chloride?
The InChIKey is KWCSLGGXQPNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-2-10-7(9)3-6-4-8-5-6;/h6,8H,2-5H2,1H3;1H.
What are the key properties of ethyl 2-(azetidin-1-ium-3-yl)acetate chloride?
ethyl 2-(azetidin-1-ium-3-yl)acetate chloride has a molecular weight of 179.65 g/mol, XLogP of -3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-1-ium-3-yl)acetate chloride is sourced from PubChem (CID 69072402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).