[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate

C13H16ClNO3 — CID 2112567

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9(2)13(17)18-8-12(16)15-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyDKODADWSUKKAIO-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.16
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate (PubChem CID 2112567) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate
PubChem CID2112567
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9(2)13(17)18-8-12(16)15-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyDKODADWSUKKAIO-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate (CID 2112567) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is DKODADWSUKKAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)13(17)18-8-12(16)15-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 269.73 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 2112567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).