2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid

C16H14F2N2O4 — CID 154868364

IUPAC2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C16H14F2N2O4/c17-9-1-2-10-11(6-13(21)19-12(10)5-9)15(22)20-4-3-8(7-20)14(18)16(23)24/h1-2,5-6,8,14H,3-4,7H2,(H,19,21)(H,23,24)
InChIKeyBPEYLMVQGIBRFY-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.55
Rot. Bonds3

About 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid

2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid (PubChem CID 154868364) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid
PubChem CID154868364
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C16H14F2N2O4/c17-9-1-2-10-11(6-13(21)19-12(10)5-9)15(22)20-4-3-8(7-20)14(18)16(23)24/h1-2,5-6,8,14H,3-4,7H2,(H,19,21)(H,23,24)
InChIKeyBPEYLMVQGIBRFY-UHFFFAOYSA-N
XLogP1.55
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid (CID 154868364) is 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid is O=C(O)C(F)C1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1.
What is the InChIKey of 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is BPEYLMVQGIBRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c17-9-1-2-10-11(6-13(21)19-12(10)5-9)15(22)20-4-3-8(7-20)14(18)16(23)24/h1-2,5-6,8,14H,3-4,7H2,(H,19,21)(H,23,24).
What are the key properties of 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid?
2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 336.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 154868364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).