(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C19H21FN2O5 — CID 135090205

IUPAC(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C[C@@H]1O
InChIInChI=1S/C19H21FN2O5/c1-2-5-19(18(26)27)6-7-22(10-15(19)23)17(25)13-9-16(24)21-14-8-11(20)3-4-12(13)14/h3-4,8-9,15,23H,2,5-7,10H2,1H3,(H,21,24)(H,26,27)/t15-,19-/m0/s1
InChIKeyVDUKIWDZZSWGEG-KXBFYZLASA-N
MW376.38 g/mol
LogP1.75
Rot. Bonds4

About (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135090205) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135090205
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C[C@@H]1O
InChIInChI=1S/C19H21FN2O5/c1-2-5-19(18(26)27)6-7-22(10-15(19)23)17(25)13-9-16(24)21-14-8-11(20)3-4-12(13)14/h3-4,8-9,15,23H,2,5-7,10H2,1H3,(H,21,24)(H,26,27)/t15-,19-/m0/s1
InChIKeyVDUKIWDZZSWGEG-KXBFYZLASA-N
XLogP1.75
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135090205) is (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is VDUKIWDZZSWGEG-KXBFYZLASA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-2-5-19(18(26)27)6-7-22(10-15(19)23)17(25)13-9-16(24)21-14-8-11(20)3-4-12(13)14/h3-4,8-9,15,23H,2,5-7,10H2,1H3,(H,21,24)(H,26,27)/t15-,19-/m0/s1.
What are the key properties of (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135090205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).