[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate

C19H27NO3 — CID 8019268

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1CCC1
InChIInChI=1S/C19H27NO3/c1-12(2)15-9-6-10-16(13(3)4)18(15)20-17(21)11-23-19(22)14-7-5-8-14/h6,9-10,12-14H,5,7-8,11H2,1-4H3,(H,20,21)
InChIKeyJYCUBUURKYVFDS-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.22
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 8019268) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID8019268
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1CCC1
InChIInChI=1S/C19H27NO3/c1-12(2)15-9-6-10-16(13(3)4)18(15)20-17(21)11-23-19(22)14-7-5-8-14/h6,9-10,12-14H,5,7-8,11H2,1-4H3,(H,20,21)
InChIKeyJYCUBUURKYVFDS-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate (CID 8019268) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1CCC1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is JYCUBUURKYVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)15-9-6-10-16(13(3)4)18(15)20-17(21)11-23-19(22)14-7-5-8-14/h6,9-10,12-14H,5,7-8,11H2,1-4H3,(H,20,21).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 8019268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).