methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate

C16H16N2O4 — CID 56784435

IUPACmethyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2cccnc2)c1O
InChIInChI=1S/C16H16N2O4/c1-22-16(21)12-5-2-6-13(15(12)20)18-14(19)8-7-11-4-3-9-17-10-11/h2-6,9-10,20H,7-8H2,1H3,(H,18,19)
InChIKeyRZRBDQYIJPVXCA-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate

methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate (PubChem CID 56784435) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
PubChem CID56784435
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2cccnc2)c1O
InChIInChI=1S/C16H16N2O4/c1-22-16(21)12-5-2-6-13(15(12)20)18-14(19)8-7-11-4-3-9-17-10-11/h2-6,9-10,20H,7-8H2,1H3,(H,18,19)
InChIKeyRZRBDQYIJPVXCA-UHFFFAOYSA-N
XLogP2.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
N-methyl-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 34754830
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
N-(2,6-dimethylphenyl)-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 46991790
N-(2,3-dichlorophenyl)-3-pyridin-3-ylpropanamide
CID 112519927
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
N-[2-(3-methoxypropoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 86830197
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-(2-cyanophenyl)-3-pyridin-3-ylpropanamide
CID 110864606

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate (CID 56784435) is methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate is COC(=O)c1cccc(NC(=O)CCc2cccnc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate?
The InChIKey is RZRBDQYIJPVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-16(21)12-5-2-6-13(15(12)20)18-14(19)8-7-11-4-3-9-17-10-11/h2-6,9-10,20H,7-8H2,1H3,(H,18,19).
What are the key properties of methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate?
methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(3-pyridin-3-ylpropanoylamino)benzoate is sourced from PubChem (CID 56784435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).