methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C17H19N3O7S — CID 100762536

IUPACmethyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1
InChIInChI=1S/C17H19N3O7S/c1-10-6-7-14-13(8-15(27-14)17(21)26-2)19(10)28(24,25)16-5-3-4-12(20(22)23)11(16)9-18/h3-5,10,13-15H,6-8H2,1-2H3/t10-,13-,14-,15+/m1/s1
InChIKeyLEJHDYDBVWZACV-QZKOUSHUSA-N
MW409.42 g/mol
LogP1.34
Rot. Bonds4

About methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 100762536) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID100762536
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Namemethyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1
InChIInChI=1S/C17H19N3O7S/c1-10-6-7-14-13(8-15(27-14)17(21)26-2)19(10)28(24,25)16-5-3-4-12(20(22)23)11(16)9-18/h3-5,10,13-15H,6-8H2,1-2H3/t10-,13-,14-,15+/m1/s1
InChIKeyLEJHDYDBVWZACV-QZKOUSHUSA-N
XLogP1.34
TPSA139.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 97253290
methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124842551
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
CID 120894950

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 100762536) is methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is LEJHDYDBVWZACV-QZKOUSHUSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-10-6-7-14-13(8-15(27-14)17(21)26-2)19(10)28(24,25)16-5-3-4-12(20(22)23)11(16)9-18/h3-5,10,13-15H,6-8H2,1-2H3/t10-,13-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aR)-4-(2-cyano-3-nitrophenyl)sulfonyl-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 100762536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).