tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate

C14H17NO3 — CID 23433504

IUPACtert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
InChIKeyUIFOUBFGWSHWLM-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.01
Rot. Bonds

About tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate

tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate (PubChem CID 23433504) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate
PubChem CID23433504
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
InChIKeyUIFOUBFGWSHWLM-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate (CID 23433504) is tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)c2ccccc21.
What is the InChIKey of tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is UIFOUBFGWSHWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 23433504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).