tert-butyl 2-quinolin-2-ylpropanoate

C16H19NO2 — CID 116645148

IUPACtert-butyl 2-quinolin-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc2ccccc2n1
InChIInChI=1S/C16H19NO2/c1-11(15(18)19-16(2,3)4)13-10-9-12-7-5-6-8-14(12)17-13/h5-11H,1-4H3
InChIKeyVRJVONMFHAYDBQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 2-quinolin-2-ylpropanoate

tert-butyl 2-quinolin-2-ylpropanoate (PubChem CID 116645148) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-quinolin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-quinolin-2-ylpropanoate
PubChem CID116645148
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 2-quinolin-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc2ccccc2n1
InChIInChI=1S/C16H19NO2/c1-11(15(18)19-16(2,3)4)13-10-9-12-7-5-6-8-14(12)17-13/h5-11H,1-4H3
InChIKeyVRJVONMFHAYDBQ-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-quinolin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-quinolin-2-ylpropanoate (CID 116645148) is tert-butyl 2-quinolin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-quinolin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-quinolin-2-ylpropanoate is CC(C(=O)OC(C)(C)C)c1ccc2ccccc2n1.
What is the InChIKey of tert-butyl 2-quinolin-2-ylpropanoate?
The InChIKey is VRJVONMFHAYDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(15(18)19-16(2,3)4)13-10-9-12-7-5-6-8-14(12)17-13/h5-11H,1-4H3.
What are the key properties of tert-butyl 2-quinolin-2-ylpropanoate?
tert-butyl 2-quinolin-2-ylpropanoate has a molecular weight of 257.33 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-quinolin-2-ylpropanoate is sourced from PubChem (CID 116645148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).