2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H20N2O4 — CID 102659074

IUPAC2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC=CCN(CC)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-4-6-13(5-2)11(17)14-8-12(3,9-14)18-7-10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyQZFRRAFFFYIVPD-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.79
Rot. Bonds6

About 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659074) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659074
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC=CCN(CC)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-4-6-13(5-2)11(17)14-8-12(3,9-14)18-7-10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyQZFRRAFFFYIVPD-UHFFFAOYSA-N
XLogP0.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659074) is 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is C=CCN(CC)C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is QZFRRAFFFYIVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-6-13(5-2)11(17)14-8-12(3,9-14)18-7-10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 256.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[ethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).