[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate

C15H19NO3 — CID 2435628

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(CNC(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)9-16-14(17)10-19-15(18)13-3-2-4-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyUWIQXUPAPNRJAR-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.95
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2435628) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2435628
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(CNC(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)9-16-14(17)10-19-15(18)13-3-2-4-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyUWIQXUPAPNRJAR-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate (CID 2435628) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate is Cc1ccc(CNC(=O)COC(=O)C2CCC2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is UWIQXUPAPNRJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)9-16-14(17)10-19-15(18)13-3-2-4-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2435628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).