(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

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

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Related Compounds

6-fluoro-3-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carbonyl]-1H-quinolin-4-one
CID 163317576
6-fluoro-3-[(2S)-2-pyridin-2-ylpyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 95867221
(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 118794066
3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
CID 124939093
5-fluoro-N,N-di(propan-2-yl)-1H-indole-3-carboxamide
CID 91755802
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
6-fluoro-N-(4-fluorophenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 39849776
2-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 946004
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61157060
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid
CID 171686627
methyl 3-[(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)amino]propanoate
CID 71706440

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).