ethyl 2-(azetidin-3-yl)acetate;formic acid

C8H15NO4 — CID 70080639

IUPACethyl 2-(azetidin-3-yl)acetate;formic acid
SMILESCCOC(=O)CC1CNC1.O=CO
InChIInChI=1S/C7H13NO2.CH2O2/c1-2-10-7(9)3-6-4-8-5-6;2-1-3/h6,8H,2-5H2,1H3;1H,(H,2,3)
InChIKeyLTQJLRFSHXYNFE-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.14
Rot. Bonds3

About ethyl 2-(azetidin-3-yl)acetate;formic acid

ethyl 2-(azetidin-3-yl)acetate;formic acid (PubChem CID 70080639) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 2-(azetidin-3-yl)acetate;formic acid.

Molecular Properties

Compound Nameethyl 2-(azetidin-3-yl)acetate;formic acid
PubChem CID70080639
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethyl 2-(azetidin-3-yl)acetate;formic acid
SMILESCCOC(=O)CC1CNC1.O=CO
InChIInChI=1S/C7H13NO2.CH2O2/c1-2-10-7(9)3-6-4-8-5-6;2-1-3/h6,8H,2-5H2,1H3;1H,(H,2,3)
InChIKeyLTQJLRFSHXYNFE-UHFFFAOYSA-N
XLogP-0.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-3-yl)acetate;formic acid?
The IUPAC name of ethyl 2-(azetidin-3-yl)acetate;formic acid (CID 70080639) is ethyl 2-(azetidin-3-yl)acetate;formic acid.
What is the SMILES notation for ethyl 2-(azetidin-3-yl)acetate;formic acid?
The canonical SMILES for ethyl 2-(azetidin-3-yl)acetate;formic acid is CCOC(=O)CC1CNC1.O=CO.
What is the InChIKey of ethyl 2-(azetidin-3-yl)acetate;formic acid?
The InChIKey is LTQJLRFSHXYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.CH2O2/c1-2-10-7(9)3-6-4-8-5-6;2-1-3/h6,8H,2-5H2,1H3;1H,(H,2,3).
What are the key properties of ethyl 2-(azetidin-3-yl)acetate;formic acid?
ethyl 2-(azetidin-3-yl)acetate;formic acid has a molecular weight of 189.21 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-3-yl)acetate;formic acid is sourced from PubChem (CID 70080639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).