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

C20H29NO4 — CID 131724037

IUPACtert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CC(C)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-24-18(22)12-14(2)15-9-10-17-16(13-15)8-7-11-21(17)19(23)25-20(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3
InChIKeyWONDVUBHNCKFGB-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 131724037) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID131724037
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CC(C)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-24-18(22)12-14(2)15-9-10-17-16(13-15)8-7-11-21(17)19(23)25-20(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3
InChIKeyWONDVUBHNCKFGB-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117488524
5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
CID 23003908
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
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-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 131724037) is tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)CC(C)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WONDVUBHNCKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-24-18(22)12-14(2)15-9-10-17-16(13-15)8-7-11-21(17)19(23)25-20(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 131724037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).