[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate

C15H18ClNO3 — CID 8019219

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2CCC2)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9-6-10(2)14(12(16)7-9)17-13(18)8-20-15(19)11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyDBSKKLGEHPTYKF-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.24
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 8019219) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID8019219
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2CCC2)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9-6-10(2)14(12(16)7-9)17-13(18)8-20-15(19)11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyDBSKKLGEHPTYKF-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 8019219) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate is Cc1cc(C)c(NC(=O)COC(=O)C2CCC2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is DBSKKLGEHPTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9-6-10(2)14(12(16)7-9)17-13(18)8-20-15(19)11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 8019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).