tert-butyl 4-oxoquinoline-1-carboxylate

C14H15NO3 — CID 71540334

IUPACtert-butyl 4-oxoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-9H,1-3H3
InChIKeyINBUBGPGWHZTQE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.78
Rot. Bonds

About tert-butyl 4-oxoquinoline-1-carboxylate

tert-butyl 4-oxoquinoline-1-carboxylate (PubChem CID 71540334) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is tert-butyl 4-oxoquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxoquinoline-1-carboxylate
PubChem CID71540334
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nametert-butyl 4-oxoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-9H,1-3H3
InChIKeyINBUBGPGWHZTQE-UHFFFAOYSA-N
XLogP2.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-isocyanoindole-1-carboxylate
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tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
CID 163971727
CID 163971727
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxoquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-oxoquinoline-1-carboxylate (CID 71540334) is tert-butyl 4-oxoquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxoquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxoquinoline-1-carboxylate is CC(C)(C)OC(=O)n1ccc(=O)c2ccccc21.
What is the InChIKey of tert-butyl 4-oxoquinoline-1-carboxylate?
The InChIKey is INBUBGPGWHZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-9H,1-3H3.
What are the key properties of tert-butyl 4-oxoquinoline-1-carboxylate?
tert-butyl 4-oxoquinoline-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxoquinoline-1-carboxylate is sourced from PubChem (CID 71540334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).