1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

C16H21NO4 — CID 103018301

IUPAC1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO4/c1-16(2,21-3)10-14(18)17-9-5-7-11-12(15(19)20)6-4-8-13(11)17/h4,6,8H,5,7,9-10H2,1-3H3,(H,19,20)
InChIKeyWZMBSYBAGRXYNB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 103018301) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID103018301
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO4/c1-16(2,21-3)10-14(18)17-9-5-7-11-12(15(19)20)6-4-8-13(11)17/h4,6,8H,5,7,9-10H2,1-3H3,(H,19,20)
InChIKeyWZMBSYBAGRXYNB-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103019172
1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60831334
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 78979818
1-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 64611406
1-[2-[(2-aminoacetyl)amino]acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61162245
1-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61159737
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 56828575
1-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839962
1-(cyclopentanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382581
1-(2-fluoroethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 80695916
1-[2-(dimethylamino)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 54926085

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 103018301) is 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is COC(C)(C)CC(=O)N1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is WZMBSYBAGRXYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,21-3)10-14(18)17-9-5-7-11-12(15(19)20)6-4-8-13(11)17/h4,6,8H,5,7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 103018301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).