(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

C17H18FN3O4 — CID 118764702

IUPAC(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C1
InChIInChI=1S/C17H18FN3O4/c1-20(2)10-6-14(17(24)25)21(8-10)16(23)12-7-19-13-4-3-9(18)5-11(13)15(12)22/h3-5,7,10,14H,6,8H2,1-2H3,(H,19,22)(H,24,25)/t10-,14+/m1/s1
InChIKeyCTBNQTUTTAFQSJ-YGRLFVJLSA-N
MW347.35 g/mol
LogP0.90
Rot. Bonds3

About (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 118764702) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID118764702
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C1
InChIInChI=1S/C17H18FN3O4/c1-20(2)10-6-14(17(24)25)21(8-10)16(23)12-7-19-13-4-3-9(18)5-11(13)15(12)22/h3-5,7,10,14H,6,8H2,1-2H3,(H,19,22)(H,24,25)/t10-,14+/m1/s1
InChIKeyCTBNQTUTTAFQSJ-YGRLFVJLSA-N
XLogP0.90
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 118764702) is (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is CN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CTBNQTUTTAFQSJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-20(2)10-6-14(17(24)25)21(8-10)16(23)12-7-19-13-4-3-9(18)5-11(13)15(12)22/h3-5,7,10,14H,6,8H2,1-2H3,(H,19,22)(H,24,25)/t10-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118764702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).