(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one

C17H21NO3 — CID 25232471

IUPAC(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one
SMILESCC1(C)OC[C@H]([C@@H]2C=CCC(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C17H21NO3/c1-17(2)20-12-15(21-17)14-9-6-10-16(19)18(14)11-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDCTVZXHWPVDDAV-LSDHHAIUSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds3

About (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one

(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one (PubChem CID 25232471) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one
PubChem CID25232471
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one
SMILESCC1(C)OC[C@H]([C@@H]2C=CCC(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C17H21NO3/c1-17(2)20-12-15(21-17)14-9-6-10-16(19)18(14)11-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDCTVZXHWPVDDAV-LSDHHAIUSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
N,N-dibenzyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
CID 10640829
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59098999
N-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
CID 67332460
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341510
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
N-((1S)-1-Phenylethyl)-N-(1,4-dioxaspiro[4.5]dec-8-yl)-2,2,2-trifluoroacetamide
CID 86609653
N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide
CID 91607690
1-[1,3-dioxolan-4-yl-(3-fluorophenyl)methyl]-5-(1-fluoroethenyl)-3,3-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-2-one
CID 143635734
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one?
The IUPAC name of (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one (CID 25232471) is (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one.
What is the SMILES notation for (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one?
The canonical SMILES for (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one is CC1(C)OC[C@H]([C@@H]2C=CCC(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one?
The InChIKey is DCTVZXHWPVDDAV-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)20-12-15(21-17)14-9-6-10-16(19)18(14)11-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one?
(2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyridin-6-one is sourced from PubChem (CID 25232471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).