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'}

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Related Compounds

3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78945069
3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79012199
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515

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).