4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H21NO5 — CID 159113094

IUPAC4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)O)CC2)c1
InChIInChI=1S/C21H21NO5/c1-27-19(23)21(26,17-7-3-2-4-8-17)18-9-5-6-16(14-18)15-10-12-22(13-11-15)20(24)25/h2-10,14,26H,11-13H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyKETARBNJGOCXNL-NRFANRHFSA-N
MW367.40 g/mol
LogP2.86
Rot. Bonds4

About 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 159113094) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID159113094
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)O)CC2)c1
InChIInChI=1S/C21H21NO5/c1-27-19(23)21(26,17-7-3-2-4-8-17)18-9-5-6-16(14-18)15-10-12-22(13-11-15)20(24)25/h2-10,14,26H,11-13H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyKETARBNJGOCXNL-NRFANRHFSA-N
XLogP2.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 159113094) is 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is KETARBNJGOCXNL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO5/c1-27-19(23)21(26,17-7-3-2-4-8-17)18-9-5-6-16(14-18)15-10-12-22(13-11-15)20(24)25/h2-10,14,26H,11-13H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 159113094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).