(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid

C13H11F2NO3 — CID 176610245

IUPAC(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c(=O)[nH]c2ccc(F)c(F)c12
InChIInChI=1S/C13H11F2NO3/c1-5-9(6(2)13(18)19)12(17)16-8-4-3-7(14)11(15)10(5)8/h3-4,6H,1-2H3,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyBZUFYWSOBANNLX-LURJTMIESA-N
MW267.23 g/mol
LogP2.30
Rot. Bonds2

About (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid

(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid (PubChem CID 176610245) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
PubChem CID176610245
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
SMILESCc1c([C@H](C)C(=O)O)c(=O)[nH]c2ccc(F)c(F)c12
InChIInChI=1S/C13H11F2NO3/c1-5-9(6(2)13(18)19)12(17)16-8-4-3-7(14)11(15)10(5)8/h3-4,6H,1-2H3,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyBZUFYWSOBANNLX-LURJTMIESA-N
XLogP2.30
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid (CID 176610245) is (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid is Cc1c([C@H](C)C(=O)O)c(=O)[nH]c2ccc(F)c(F)c12.
What is the InChIKey of (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid?
The InChIKey is BZUFYWSOBANNLX-LURJTMIESA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-5-9(6(2)13(18)19)12(17)16-8-4-3-7(14)11(15)10(5)8/h3-4,6H,1-2H3,(H,16,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid?
(2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid has a molecular weight of 267.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-difluoro-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid is sourced from PubChem (CID 176610245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).