5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid

C12H14N2O4 — CID 174506668

IUPAC5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid
SMILESNc1ccc(CN2CCOCC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c13-9-2-1-8(10(5-9)12(16)17)6-14-3-4-18-7-11(14)15/h1-2,5H,3-4,6-7,13H2,(H,16,17)
InChIKeyOWVCPEKGAUUXDZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.33
Rot. Bonds3

About 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid

5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid (PubChem CID 174506668) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid
PubChem CID174506668
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid
SMILESNc1ccc(CN2CCOCC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c13-9-2-1-8(10(5-9)12(16)17)6-14-3-4-18-7-11(14)15/h1-2,5H,3-4,6-7,13H2,(H,16,17)
InChIKeyOWVCPEKGAUUXDZ-UHFFFAOYSA-N
XLogP0.33
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid (CID 174506668) is 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid is Nc1ccc(CN2CCOCC2=O)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid?
The InChIKey is OWVCPEKGAUUXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c13-9-2-1-8(10(5-9)12(16)17)6-14-3-4-18-7-11(14)15/h1-2,5H,3-4,6-7,13H2,(H,16,17).
What are the key properties of 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid?
5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 174506668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).