(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C19H23FN2O3 — CID 157017760

IUPAC(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2cc(C)c3cc(F)ccc3n2)C[C@@H]1O
InChIInChI=1S/C19H23FN2O3/c1-3-6-19(18(24)25)7-8-22(11-16(19)23)17-9-12(2)14-10-13(20)4-5-15(14)21-17/h4-5,9-10,16,23H,3,6-8,11H2,1-2H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyVTMFRRFPOTXYBD-LPHOPBHVSA-N
MW346.40 g/mol
LogP3.12
Rot. Bonds4

About (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 157017760) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID157017760
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2cc(C)c3cc(F)ccc3n2)C[C@@H]1O
InChIInChI=1S/C19H23FN2O3/c1-3-6-19(18(24)25)7-8-22(11-16(19)23)17-9-12(2)14-10-13(20)4-5-15(14)21-17/h4-5,9-10,16,23H,3,6-8,11H2,1-2H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyVTMFRRFPOTXYBD-LPHOPBHVSA-N
XLogP3.12
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-propylpiperidine-4-carboxylic acid
CID 162625974
(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 163316586
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 134705270
6-fluoro-4-methyl-2-pyrrolidin-1-ylquinoline
CID 46891905
(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
CID 155911377
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
6-fluoro-4-methyl-2-piperidin-1-ylquinoline;2,2,2-trifluoroacetic acid
CID 46891902
3-[(3S)-1-(6-fluoro-4-methylquinolin-2-yl)piperidin-3-yl]-N,N-dimethylpropanamide
CID 97443721
(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135090205
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
4-[1-[1-(6-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]ethyl]morpholine
CID 72871994
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 157017760) is (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2cc(C)c3cc(F)ccc3n2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is VTMFRRFPOTXYBD-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-3-6-19(18(24)25)7-8-22(11-16(19)23)17-9-12(2)14-10-13(20)4-5-15(14)21-17/h4-5,9-10,16,23H,3,6-8,11H2,1-2H3,(H,24,25)/t16-,19-/m0/s1.
What are the key properties of (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 157017760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).