ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate

C21H22N2O7S — CID 54459221

IUPACethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1ccn([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C21H22N2O7S/c1-5-28-20(25)14-8-9-23(17(24)11-14)18-15-10-13(12-22)6-7-16(15)29-21(2,3)19(18)30-31(4,26)27/h6-11,18-19H,5H2,1-4H3/t18-,19+/m0/s1
InChIKeyXAKNNMDPVZJKED-RBUKOAKNSA-N
MW446.48 g/mol
LogP2.00
Rot. Bonds5

About ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate

ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate (PubChem CID 54459221) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate
PubChem CID54459221
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Nameethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1ccn([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C21H22N2O7S/c1-5-28-20(25)14-8-9-23(17(24)11-14)18-15-10-13(12-22)6-7-16(15)29-21(2,3)19(18)30-31(4,26)27/h6-11,18-19H,5H2,1-4H3/t18-,19+/m0/s1
InChIKeyXAKNNMDPVZJKED-RBUKOAKNSA-N
XLogP2.00
TPSA124.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 131718355
[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092524
(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 67821288
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
CID 10021528
2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
CID 139667213
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14517479

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate?
The IUPAC name of ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate (CID 54459221) is ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate is CCOC(=O)c1ccn([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OS(C)(=O)=O)c(=O)c1.
What is the InChIKey of ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate?
The InChIKey is XAKNNMDPVZJKED-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-5-28-20(25)14-8-9-23(17(24)11-14)18-15-10-13(12-22)6-7-16(15)29-21(2,3)19(18)30-31(4,26)27/h6-11,18-19H,5H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate?
ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 54459221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).