ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate

C18H18N2O6 — CID 5232329

IUPACethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate
SMILESCCOC(=O)C1C(=O)N2C(=O)C(NC(C)=O)C(=O)C2C1c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-3-26-18(25)12-11(10-7-5-4-6-8-10)14-15(22)13(19-9(2)21)17(24)20(14)16(12)23/h4-8,11-14H,3H2,1-2H3,(H,19,21)
InChIKeyUEDINAFCUUNSEZ-UHFFFAOYSA-N
MW358.35 g/mol
LogP-0.23
Rot. Bonds4

About ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate

ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate (PubChem CID 5232329) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate
PubChem CID5232329
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Nameethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate
SMILESCCOC(=O)C1C(=O)N2C(=O)C(NC(C)=O)C(=O)C2C1c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-3-26-18(25)12-11(10-7-5-4-6-8-10)14-15(22)13(19-9(2)21)17(24)20(14)16(12)23/h4-8,11-14H,3H2,1-2H3,(H,19,21)
InChIKeyUEDINAFCUUNSEZ-UHFFFAOYSA-N
XLogP-0.23
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-(3-acetamido-2-oxo-4-phenylazetidin-1-yl)-2-phenylacetate
CID 20522480
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate
CID 134021879
ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682096
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate (CID 5232329) is ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate is CCOC(=O)C1C(=O)N2C(=O)C(NC(C)=O)C(=O)C2C1c1ccccc1.
What is the InChIKey of ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is UEDINAFCUUNSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-3-26-18(25)12-11(10-7-5-4-6-8-10)14-15(22)13(19-9(2)21)17(24)20(14)16(12)23/h4-8,11-14H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate?
ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 358.35 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetamido-3,5,7-trioxo-1-phenyl-2,8-dihydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 5232329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).