acetic acid;azetidine-3-carboxylic acid

C6H11NO4 — CID 67169222

IUPACacetic acid;azetidine-3-carboxylic acid
SMILESCC(=O)O.O=C(O)C1CNC1
InChIInChI=1S/C4H7NO2.C2H4O2/c6-4(7)3-1-5-2-3;1-2(3)4/h3,5H,1-2H2,(H,6,7);1H3,(H,3,4)
InChIKeyMZBRDRUPVJRFLX-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.62
Rot. Bonds1

About acetic acid;azetidine-3-carboxylic acid

acetic acid;azetidine-3-carboxylic acid (PubChem CID 67169222) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is acetic acid;azetidine-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;azetidine-3-carboxylic acid
PubChem CID67169222
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameacetic acid;azetidine-3-carboxylic acid
SMILESCC(=O)O.O=C(O)C1CNC1
InChIInChI=1S/C4H7NO2.C2H4O2/c6-4(7)3-1-5-2-3;1-2(3)4/h3,5H,1-2H2,(H,6,7);1H3,(H,3,4)
InChIKeyMZBRDRUPVJRFLX-UHFFFAOYSA-N
XLogP-0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azetidine-3-carboxylic acid?
The IUPAC name of acetic acid;azetidine-3-carboxylic acid (CID 67169222) is acetic acid;azetidine-3-carboxylic acid.
What is the SMILES notation for acetic acid;azetidine-3-carboxylic acid?
The canonical SMILES for acetic acid;azetidine-3-carboxylic acid is CC(=O)O.O=C(O)C1CNC1.
What is the InChIKey of acetic acid;azetidine-3-carboxylic acid?
The InChIKey is MZBRDRUPVJRFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C2H4O2/c6-4(7)3-1-5-2-3;1-2(3)4/h3,5H,1-2H2,(H,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;azetidine-3-carboxylic acid?
acetic acid;azetidine-3-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of -0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azetidine-3-carboxylic acid is sourced from PubChem (CID 67169222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).