tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate

C16H21NO3 — CID 54718067

IUPACtert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate
SMILESCC1C(C(=O)OC(C)(C)C)=C(O)c2ccccc2N1C
InChIInChI=1S/C16H21NO3/c1-10-13(15(19)20-16(2,3)4)14(18)11-8-6-7-9-12(11)17(10)5/h6-10,18H,1-5H3
InChIKeyMIQGEHRAMWZWAQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate

tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate (PubChem CID 54718067) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate
PubChem CID54718067
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate
SMILESCC1C(C(=O)OC(C)(C)C)=C(O)c2ccccc2N1C
InChIInChI=1S/C16H21NO3/c1-10-13(15(19)20-16(2,3)4)14(18)11-8-6-7-9-12(11)17(10)5/h6-10,18H,1-5H3
InChIKeyMIQGEHRAMWZWAQ-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate (CID 54718067) is tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate is CC1C(C(=O)OC(C)(C)C)=C(O)c2ccccc2N1C.
What is the InChIKey of tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate?
The InChIKey is MIQGEHRAMWZWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-13(15(19)20-16(2,3)4)14(18)11-8-6-7-9-12(11)17(10)5/h6-10,18H,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate?
tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-1,2-dimethyl-2H-quinoline-3-carboxylate is sourced from PubChem (CID 54718067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).