tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate

C16H21NO3 — CID 83904337

IUPACtert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)c1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H21NO3/c1-11(18)13-9-5-7-12-8-6-10-17(14(12)13)15(19)20-16(2,3)4/h5,7,9H,6,8,10H2,1-4H3
InChIKeyUCIPNEPQPWCDTJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 83904337) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID83904337
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)c1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H21NO3/c1-11(18)13-9-5-7-12-8-6-10-17(14(12)13)15(19)20-16(2,3)4/h5,7,9H,6,8,10H2,1-4H3
InChIKeyUCIPNEPQPWCDTJ-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 8-methanehydrazonoyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168530055
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 117046442
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 83904337) is tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)c1cccc2c1N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UCIPNEPQPWCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(18)13-9-5-7-12-8-6-10-17(14(12)13)15(19)20-16(2,3)4/h5,7,9H,6,8,10H2,1-4H3.
What are the key properties of tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 83904337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).