2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid

C16H21NO3 — CID 116536652

IUPAC2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,3)13(15(19)20)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,19,20)
InChIKeyQPNJHHANKDXFHQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds2

About 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid

2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 116536652) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID116536652
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,3)13(15(19)20)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,19,20)
InChIKeyQPNJHHANKDXFHQ-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid
CID 116537185
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184377
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184900
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 24710591

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid (CID 116536652) is 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is QPNJHHANKDXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)13(15(19)20)14(18)17-10-6-8-11-7-4-5-9-12(11)17/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid?
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).