ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C17H21NO4 — CID 101250288

IUPACethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N([C@H](CO)c2ccccc2)C(=O)CC1
InChIInChI=1S/C17H21NO4/c1-3-22-17(21)14-9-10-16(20)18(12(14)2)15(11-19)13-7-5-4-6-8-13/h4-8,15,19H,3,9-11H2,1-2H3/t15-/m1/s1
InChIKeySEBJGMVZKGVSDK-OAHLLOKOSA-N
MW303.36 g/mol
LogP2.18
Rot. Bonds5

About ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 101250288) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID101250288
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N([C@H](CO)c2ccccc2)C(=O)CC1
InChIInChI=1S/C17H21NO4/c1-3-22-17(21)14-9-10-16(20)18(12(14)2)15(11-19)13-7-5-4-6-8-13/h4-8,15,19H,3,9-11H2,1-2H3/t15-/m1/s1
InChIKeySEBJGMVZKGVSDK-OAHLLOKOSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 101250288) is ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N([C@H](CO)c2ccccc2)C(=O)CC1.
What is the InChIKey of ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is SEBJGMVZKGVSDK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-22-17(21)14-9-10-16(20)18(12(14)2)15(11-19)13-7-5-4-6-8-13/h4-8,15,19H,3,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 101250288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).