ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate

C17H19NO3 — CID 102058965

IUPACethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC/C=C/[C@@H]1CC(C(=O)OCC)=C(c2ccccc2)NC1=O
InChIInChI=1S/C17H19NO3/c1-3-8-13-11-14(17(20)21-4-2)15(18-16(13)19)12-9-6-5-7-10-12/h3,5-10,13H,4,11H2,1-2H3,(H,18,19)/b8-3+/t13-/m1/s1
InChIKeyVWADDGOISNVOKG-ZHAHRWAOSA-N
MW285.34 g/mol
LogP2.67
Rot. Bonds4

About ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 102058965) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID102058965
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC/C=C/[C@@H]1CC(C(=O)OCC)=C(c2ccccc2)NC1=O
InChIInChI=1S/C17H19NO3/c1-3-8-13-11-14(17(20)21-4-2)15(18-16(13)19)12-9-6-5-7-10-12/h3,5-10,13H,4,11H2,1-2H3,(H,18,19)/b8-3+/t13-/m1/s1
InChIKeyVWADDGOISNVOKG-ZHAHRWAOSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 102058964
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl 1-oxo-3-phenyl-2,4a,5,9b-tetrahydroindeno[1,2-c]pyridine-4-carboxylate
CID 4251598
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
CID 11392027
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 102058965) is ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate is C/C=C/[C@@H]1CC(C(=O)OCC)=C(c2ccccc2)NC1=O.
What is the InChIKey of ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is VWADDGOISNVOKG-ZHAHRWAOSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-8-13-11-14(17(20)21-4-2)15(18-16(13)19)12-9-6-5-7-10-12/h3,5-10,13H,4,11H2,1-2H3,(H,18,19)/b8-3+/t13-/m1/s1.
What are the key properties of ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 102058965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).