tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate

C16H22N2O3 — CID 117046442

IUPACtert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)c1cccc2c1N(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-11(19)12-7-6-8-13-14(12)17(5)9-10-18(13)15(20)21-16(2,3)4/h6-8H,9-10H2,1-5H3
InChIKeyJONLKJLEHOQRGU-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 117046442) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID117046442
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)c1cccc2c1N(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-11(19)12-7-6-8-13-14(12)17(5)9-10-18(13)15(20)21-16(2,3)4/h6-8H,9-10H2,1-5H3
InChIKeyJONLKJLEHOQRGU-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
CID 165439271
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
1-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxylic acid
CID 121383681
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 4-methyl-6-propanoyl-2,3-dihydropyrazine-1-carboxylate
CID 102329527
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 117046442) is tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)c1cccc2c1N(C)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JONLKJLEHOQRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(19)12-7-6-8-13-14(12)17(5)9-10-18(13)15(20)21-16(2,3)4/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 117046442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).