ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate

C16H21NO3 — CID 139325772

IUPACethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)[C@H](C)N2C(C)=O
InChIInChI=1S/C16H21NO3/c1-5-20-16(19)13-6-7-15-14(9-13)8-10(2)11(3)17(15)12(4)18/h6-7,9-11H,5,8H2,1-4H3/t10?,11-/m0/s1
InChIKeyJZDOLNDJYIFTEV-DTIOYNMSSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds2

About ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate

ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 139325772) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID139325772
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)[C@H](C)N2C(C)=O
InChIInChI=1S/C16H21NO3/c1-5-20-16(19)13-6-7-15-14(9-13)8-10(2)11(3)17(15)12(4)18/h6-7,9-11H,5,8H2,1-4H3/t10?,11-/m0/s1
InChIKeyJZDOLNDJYIFTEV-DTIOYNMSSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-acetyl-N-ethyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326413
(2S,3R)-1-acetyl-N-(3-methoxypropyl)-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167025007
1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325834
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
(2S)-1-acetyl-2,3-dimethyl-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139325986
1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
ethyl 1,2-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 141309209
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl (2S,3R,4R)-1-acetyl-4-amino-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 90428501
1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
CID 144701643
1-[(2S,3R)-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139326154

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 139325772) is ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)[C@H](C)N2C(C)=O.
What is the InChIKey of ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is JZDOLNDJYIFTEV-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-16(19)13-6-7-15-14(9-13)8-10(2)11(3)17(15)12(4)18/h6-7,9-11H,5,8H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate?
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 139325772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).