3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

C14H13NO5 — CID 76906400

IUPAC3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CN2C(=O)COCC2=O)c1
InChIInChI=1S/C14H13NO5/c16-12-8-20-9-13(17)15(12)7-11-3-1-2-10(6-11)4-5-14(18)19/h1-6H,7-9H2,(H,18,19)
InChIKeyBKLTVXBGBJLEOU-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.67
Rot. Bonds4

About 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76906400) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76906400
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CN2C(=O)COCC2=O)c1
InChIInChI=1S/C14H13NO5/c16-12-8-20-9-13(17)15(12)7-11-3-1-2-10(6-11)4-5-14(18)19/h1-6H,7-9H2,(H,18,19)
InChIKeyBKLTVXBGBJLEOU-UHFFFAOYSA-N
XLogP0.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 76906400) is 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CN2C(=O)COCC2=O)c1.
What is the InChIKey of 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is BKLTVXBGBJLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-12-8-20-9-13(17)15(12)7-11-3-1-2-10(6-11)4-5-14(18)19/h1-6H,7-9H2,(H,18,19).
What are the key properties of 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).