dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate

C12H11NO6 — CID 175879304

IUPACdimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C=C2C=C[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C12H11NO6/c1-18-11(16)7-4-3-6-5-8(14)9(12(17)19-2)10(15)13(6)7/h3-5,7,9H,1-2H3/t7-,9?/m0/s1
InChIKeyQPHLYWVMDSKXDU-JAVCKPHESA-N
MW265.22 g/mol
LogP-0.82
Rot. Bonds2

About dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate

dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate (PubChem CID 175879304) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
PubChem CID175879304
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namedimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C=C2C=C[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C12H11NO6/c1-18-11(16)7-4-3-6-5-8(14)9(12(17)19-2)10(15)13(6)7/h3-5,7,9H,1-2H3/t7-,9?/m0/s1
InChIKeyQPHLYWVMDSKXDU-JAVCKPHESA-N
XLogP-0.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
CID 175429951
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
methyl 1-methoxy-5-(trifluoromethyl)-2H-pyridine-2-carboxylate
CID 150603743
methyl 3-oxo-5-pyrazol-1-ylthiophene-2-carboxylate
CID 170922274
methyl 1-(2-amino-2-oxoethyl)-2,4-dioxopyrrolidine-3-carboxylate
CID 56639289
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
methyl 3-oxofuran-2-carboxylate
CID 141008195
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
methyl 1-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 141344203
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 45086476

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The IUPAC name of dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate (CID 175879304) is dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The canonical SMILES for dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate is COC(=O)C1C(=O)C=C2C=C[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The InChIKey is QPHLYWVMDSKXDU-JAVCKPHESA-N. The full InChI is InChI=1S/C12H11NO6/c1-18-11(16)7-4-3-6-5-8(14)9(12(17)19-2)10(15)13(6)7/h3-5,7,9H,1-2H3/t7-,9?/m0/s1.
What are the key properties of dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate has a molecular weight of 265.22 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate is sourced from PubChem (CID 175879304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).