[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate

C18H23NO4 — CID 7717310

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-12(2)10-17(21)19-15-8-6-13(7-9-15)16(20)11-23-18(22)14-4-3-5-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,21)
InChIKeyWUULSBVKUSHQGA-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.20
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717310) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717310
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-12(2)10-17(21)19-15-8-6-13(7-9-15)16(20)11-23-18(22)14-4-3-5-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,21)
InChIKeyWUULSBVKUSHQGA-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate (CID 7717310) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCC2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is WUULSBVKUSHQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)10-17(21)19-15-8-6-13(7-9-15)16(20)11-23-18(22)14-4-3-5-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).