[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C13H15NO4 — CID 2106041

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CC2)c1O
InChIInChI=1S/C13H15NO4/c1-8-3-2-4-10(12(8)16)13(17)18-7-11(15)14-9-5-6-9/h2-4,9,16H,5-7H2,1H3,(H,14,15)
InChIKeyWREFZGQBYCAPLI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.14
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2106041) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2106041
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CC2)c1O
InChIInChI=1S/C13H15NO4/c1-8-3-2-4-10(12(8)16)13(17)18-7-11(15)14-9-5-6-9/h2-4,9,16H,5-7H2,1H3,(H,14,15)
InChIKeyWREFZGQBYCAPLI-UHFFFAOYSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2106041) is [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC2CC2)c1O.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is WREFZGQBYCAPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-3-2-4-10(12(8)16)13(17)18-7-11(15)14-9-5-6-9/h2-4,9,16H,5-7H2,1H3,(H,14,15).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 249.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2106041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).