azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride

C10H19ClN2O4 — CID 158193834

IUPACazetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNC1.Cl.O=C(O)C1CNC1
InChIInChI=1S/C6H11NO2.C4H7NO2.ClH/c1-2-9-6(8)5-3-7-4-5;6-4(7)3-1-5-2-3;/h5,7H,2-4H2,1H3;3,5H,1-2H2,(H,6,7);1H
InChIKeyGRKJOQQOKDAEDK-UHFFFAOYSA-N
MW266.72 g/mol
LogP-0.52
Rot. Bonds3

About azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride

azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride (PubChem CID 158193834) has the molecular formula C10H19ClN2O4 and a molecular weight of 266.72 g/mol. Its IUPAC name is azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameazetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
PubChem CID158193834
Molecular FormulaC10H19ClN2O4
Molecular Weight266.72 g/mol
Exact Mass266.10
IUPAC Nameazetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNC1.Cl.O=C(O)C1CNC1
InChIInChI=1S/C6H11NO2.C4H7NO2.ClH/c1-2-9-6(8)5-3-7-4-5;6-4(7)3-1-5-2-3;/h5,7H,2-4H2,1H3;3,5H,1-2H2,(H,6,7);1H
InChIKeyGRKJOQQOKDAEDK-UHFFFAOYSA-N
XLogP-0.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride?
The IUPAC name of azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride (CID 158193834) is azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride.
What is the SMILES notation for azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride?
The canonical SMILES for azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride is CCOC(=O)C1CNC1.Cl.O=C(O)C1CNC1.
What is the InChIKey of azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride?
The InChIKey is GRKJOQQOKDAEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C4H7NO2.ClH/c1-2-9-6(8)5-3-7-4-5;6-4(7)3-1-5-2-3;/h5,7H,2-4H2,1H3;3,5H,1-2H2,(H,6,7);1H.
What are the key properties of azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride?
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride has a molecular weight of 266.72 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158193834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).