3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid

C15H15NO5 — CID 102689477

IUPAC3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C15H15NO5/c17-13(18)8-3-9-1-4-10(5-2-9)16-14(19)11-6-7-12(21-11)15(16)20/h1-2,4-5,11-12H,3,6-8H2,(H,17,18)
InChIKeyJQDHQWKPMANAGY-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.12
Rot. Bonds4

About 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid

3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid (PubChem CID 102689477) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
PubChem CID102689477
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C15H15NO5/c17-13(18)8-3-9-1-4-10(5-2-9)16-14(19)11-6-7-12(21-11)15(16)20/h1-2,4-5,11-12H,3,6-8H2,(H,17,18)
InChIKeyJQDHQWKPMANAGY-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
CID 103979379
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CID 102689237
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
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3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
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3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid
CID 102150976
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
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3-[4-[1-[4-(aminomethyl)phenyl]-2-oxopyrrolidin-3-yl]phenyl]propanoic acid
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3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
CID 168830107
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
3-[4-[3-(4-bromophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
CID 70078117
3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
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3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid (CID 102689477) is 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1.
What is the InChIKey of 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid?
The InChIKey is JQDHQWKPMANAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-13(18)8-3-9-1-4-10(5-2-9)16-14(19)11-6-7-12(21-11)15(16)20/h1-2,4-5,11-12H,3,6-8H2,(H,17,18).
What are the key properties of 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid?
3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 102689477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).