1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C16H21NO3 — CID 106902946

IUPAC1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CC2CCCCO2)C1
InChIInChI=1S/C16H21NO3/c18-16(19)13-9-12-5-1-2-7-15(12)17(10-13)11-14-6-3-4-8-20-14/h1-2,5,7,13-14H,3-4,6,8-11H2,(H,18,19)
InChIKeyDDCIAUJZKSFTHG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds3

About 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106902946) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106902946
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CC2CCCCO2)C1
InChIInChI=1S/C16H21NO3/c18-16(19)13-9-12-5-1-2-7-15(12)17(10-13)11-14-6-3-4-8-20-14/h1-2,5,7,13-14H,3-4,6,8-11H2,(H,18,19)
InChIKeyDDCIAUJZKSFTHG-UHFFFAOYSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902142
1-(oxane-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902245
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186
1-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 107530439
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-[2-(oxolan-2-yl)ethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566587
4-(oxan-2-ylmethyl)-5-oxomorpholine-2-carboxylic acid
CID 115103049
N-(2-morpholin-4-ylphenyl)-5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113182780
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902992

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106902946) is 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(CC2CCCCO2)C1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is DDCIAUJZKSFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(19)13-9-12-5-1-2-7-15(12)17(10-13)11-14-6-3-4-8-20-14/h1-2,5,7,13-14H,3-4,6,8-11H2,(H,18,19).
What are the key properties of 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106902946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).