ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate

C21H25NO3 — CID 166447632

IUPACethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C([C@H]2CC=CC(=O)N2Cc2ccccc2)CCCC1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)18-12-7-6-11-17(18)19-13-8-14-20(23)22(19)15-16-9-4-3-5-10-16/h3-5,8-10,14,19H,2,6-7,11-13,15H2,1H3/t19-/m1/s1
InChIKeyOZWAHWKSOHJRIA-LJQANCHMSA-N
MW339.44 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate

ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate (PubChem CID 166447632) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate
PubChem CID166447632
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C([C@H]2CC=CC(=O)N2Cc2ccccc2)CCCC1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)18-12-7-6-11-17(18)19-13-8-14-20(23)22(19)15-16-9-4-3-5-10-16/h3-5,8-10,14,19H,2,6-7,11-13,15H2,1H3/t19-/m1/s1
InChIKeyOZWAHWKSOHJRIA-LJQANCHMSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate (CID 166447632) is ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=C([C@H]2CC=CC(=O)N2Cc2ccccc2)CCCC1.
What is the InChIKey of ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate?
The InChIKey is OZWAHWKSOHJRIA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-25-21(24)18-12-7-6-11-17(18)19-13-8-14-20(23)22(19)15-16-9-4-3-5-10-16/h3-5,8-10,14,19H,2,6-7,11-13,15H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate?
ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 166447632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).