dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate

C18H22N2O6 — CID 135019935

IUPACdimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
SMILESCCCC[C@H]1C(=O)O[C@@H]2[C@H]1N(C(=O)OC)c1ccccc1N2C(=O)OC
InChIInChI=1S/C18H22N2O6/c1-4-5-8-11-14-15(26-16(11)21)20(18(23)25-3)13-10-7-6-9-12(13)19(14)17(22)24-2/h6-7,9-11,14-15H,4-5,8H2,1-3H3/t11-,14+,15-/m1/s1
InChIKeyWFQLTHCIJFLGSI-BYCMXARLSA-N
MW362.38 g/mol
LogP2.90
Rot. Bonds3

About dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate

dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate (PubChem CID 135019935) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
PubChem CID135019935
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namedimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
SMILESCCCC[C@H]1C(=O)O[C@@H]2[C@H]1N(C(=O)OC)c1ccccc1N2C(=O)OC
InChIInChI=1S/C18H22N2O6/c1-4-5-8-11-14-15(26-16(11)21)20(18(23)25-3)13-10-7-6-9-12(13)19(14)17(22)24-2/h6-7,9-11,14-15H,4-5,8H2,1-3H3/t11-,14+,15-/m1/s1
InChIKeyWFQLTHCIJFLGSI-BYCMXARLSA-N
XLogP2.90
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
CID 135019850
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CID 158069393
methyl (3aR,8bR)-1,2,3a,8b-tetrahydrofuro[2,3-b]indole-4-carboxylate
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CID 158289159
dimethyl (3aS,8bR)-2-amino-8b-propan-2-yl-3aH-furo[2,3-b]indole-1,4-dicarboxylate
CID 10936486
methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
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CID 10515573
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate?
The IUPAC name of dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate (CID 135019935) is dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate.
What is the SMILES notation for dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate?
The canonical SMILES for dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate is CCCC[C@H]1C(=O)O[C@@H]2[C@H]1N(C(=O)OC)c1ccccc1N2C(=O)OC.
What is the InChIKey of dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate?
The InChIKey is WFQLTHCIJFLGSI-BYCMXARLSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-4-5-8-11-14-15(26-16(11)21)20(18(23)25-3)13-10-7-6-9-12(13)19(14)17(22)24-2/h6-7,9-11,14-15H,4-5,8H2,1-3H3/t11-,14+,15-/m1/s1.
What are the key properties of dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate?
dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate is sourced from PubChem (CID 135019935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).