4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid

C13H17FN2O3 — CID 114080822

IUPAC4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid
SMILESCC(c1cncc(F)c1)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(9-3-10(14)5-15-4-9)16(2)12-7-19-6-11(12)13(17)18/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18)
InChIKeyOTRPQPWJZLRNQO-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.31
Rot. Bonds4

About 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid

4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 114080822) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid
PubChem CID114080822
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid
SMILESCC(c1cncc(F)c1)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(9-3-10(14)5-15-4-9)16(2)12-7-19-6-11(12)13(17)18/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18)
InChIKeyOTRPQPWJZLRNQO-UHFFFAOYSA-N
XLogP1.31
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid (CID 114080822) is 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid is CC(c1cncc(F)c1)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is OTRPQPWJZLRNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(9-3-10(14)5-15-4-9)16(2)12-7-19-6-11(12)13(17)18/h3-5,8,11-12H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid?
4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-fluoro-3-pyridinyl)ethyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114080822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).