azetidine-3-carboxylic acid;ethane

C6H13NO2 — CID 90706179

IUPACazetidine-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1CNC1
InChIInChI=1S/C4H7NO2.C2H6/c6-4(7)3-1-5-2-3;1-2/h3,5H,1-2H2,(H,6,7);1-2H3
InChIKeyVRFVOQAPMSELKO-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.32
Rot. Bonds1

About azetidine-3-carboxylic acid;ethane

azetidine-3-carboxylic acid;ethane (PubChem CID 90706179) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is azetidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Nameazetidine-3-carboxylic acid;ethane
PubChem CID90706179
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Nameazetidine-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1CNC1
InChIInChI=1S/C4H7NO2.C2H6/c6-4(7)3-1-5-2-3;1-2/h3,5H,1-2H2,(H,6,7);1-2H3
InChIKeyVRFVOQAPMSELKO-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azetidine-3-carboxylic acid;ethane?
The IUPAC name of azetidine-3-carboxylic acid;ethane (CID 90706179) is azetidine-3-carboxylic acid;ethane.
What is the SMILES notation for azetidine-3-carboxylic acid;ethane?
The canonical SMILES for azetidine-3-carboxylic acid;ethane is CC.O=C(O)C1CNC1.
What is the InChIKey of azetidine-3-carboxylic acid;ethane?
The InChIKey is VRFVOQAPMSELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C2H6/c6-4(7)3-1-5-2-3;1-2/h3,5H,1-2H2,(H,6,7);1-2H3.
What are the key properties of azetidine-3-carboxylic acid;ethane?
azetidine-3-carboxylic acid;ethane has a molecular weight of 131.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carboxylic acid;ethane is sourced from PubChem (CID 90706179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).