3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid

C17H15NO5 — CID 46229593

IUPAC3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
SMILESO=C(CC(=O)Oc1cccc(C(=O)O)c1)NCc1ccccc1
InChIInChI=1S/C17H15NO5/c19-15(18-11-12-5-2-1-3-6-12)10-16(20)23-14-8-4-7-13(9-14)17(21)22/h1-9H,10-11H2,(H,18,19)(H,21,22)
InChIKeyLBNJDGUECGHXKH-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.00
Rot. Bonds6

About 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid

3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid (PubChem CID 46229593) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
PubChem CID46229593
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
SMILESO=C(CC(=O)Oc1cccc(C(=O)O)c1)NCc1ccccc1
InChIInChI=1S/C17H15NO5/c19-15(18-11-12-5-2-1-3-6-12)10-16(20)23-14-8-4-7-13(9-14)17(21)22/h1-9H,10-11H2,(H,18,19)(H,21,22)
InChIKeyLBNJDGUECGHXKH-UHFFFAOYSA-N
XLogP2.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
CID 46229622
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
CID 101250629
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid?
The IUPAC name of 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid (CID 46229593) is 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid.
What is the SMILES notation for 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid?
The canonical SMILES for 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid is O=C(CC(=O)Oc1cccc(C(=O)O)c1)NCc1ccccc1.
What is the InChIKey of 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid?
The InChIKey is LBNJDGUECGHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-15(18-11-12-5-2-1-3-6-12)10-16(20)23-14-8-4-7-13(9-14)17(21)22/h1-9H,10-11H2,(H,18,19)(H,21,22).
What are the key properties of 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid?
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid is sourced from PubChem (CID 46229593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).