(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid

C7H11NO3 — CID 130547619

IUPAC(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid
SMILESCOC1CN(/C=C/C(=O)O)C1
InChIInChI=1S/C7H11NO3/c1-11-6-4-8(5-6)3-2-7(9)10/h2-3,6H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyJCOQRQRMFOEUSX-NSCUHMNNSA-N
MW157.17 g/mol
LogP-0.08
Rot. Bonds3

About (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid

(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid (PubChem CID 130547619) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid
PubChem CID130547619
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid
SMILESCOC1CN(/C=C/C(=O)O)C1
InChIInChI=1S/C7H11NO3/c1-11-6-4-8(5-6)3-2-7(9)10/h2-3,6H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyJCOQRQRMFOEUSX-NSCUHMNNSA-N
XLogP-0.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid (CID 130547619) is (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid is COC1CN(/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid?
The InChIKey is JCOQRQRMFOEUSX-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H11NO3/c1-11-6-4-8(5-6)3-2-7(9)10/h2-3,6H,4-5H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid?
(E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyazetidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 130547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).