1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid

C17H20N2O4 — CID 175895920

IUPAC1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOCCN1CC(C)(n2cc(C(=O)O)c(=O)c3ccccc32)C1
InChIInChI=1S/C17H20N2O4/c1-17(10-18(11-17)7-8-23-2)19-9-13(16(21)22)15(20)12-5-3-4-6-14(12)19/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyRPTJCZWGFAVHGP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.38
Rot. Bonds5

About 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid

1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 175895920) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID175895920
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOCCN1CC(C)(n2cc(C(=O)O)c(=O)c3ccccc32)C1
InChIInChI=1S/C17H20N2O4/c1-17(10-18(11-17)7-8-23-2)19-9-13(16(21)22)15(20)12-5-3-4-6-14(12)19/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyRPTJCZWGFAVHGP-UHFFFAOYSA-N
XLogP1.38
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid (CID 175895920) is 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid is COCCN1CC(C)(n2cc(C(=O)O)c(=O)c3ccccc32)C1.
What is the InChIKey of 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RPTJCZWGFAVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(10-18(11-17)7-8-23-2)19-9-13(16(21)22)15(20)12-5-3-4-6-14(12)19/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid?
1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 175895920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).