tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H25NO3 — CID 117488524

IUPACtert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(CC=O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(9-11-20)14-7-8-16-15(12-14)6-5-10-19(16)17(21)22-18(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyGPXDLQSAESJNBU-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 117488524) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID117488524
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(CC=O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(9-11-20)14-7-8-16-15(12-14)6-5-10-19(16)17(21)22-18(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyGPXDLQSAESJNBU-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
CID 23003908
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 113354040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 117488524) is tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(CC=O)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GPXDLQSAESJNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(9-11-20)14-7-8-16-15(12-14)6-5-10-19(16)17(21)22-18(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 117488524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).