ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

C23H28F3N3O5 — CID 19691202

IUPACethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(F)n2c1=O
InChIInChI=1S/C23H28F3N3O5/c1-6-12-10-14(21(31)33-7-2)20(30)29-17(12)15(24)18(16(25)19(29)26)28-9-8-13(11-28)27-22(32)34-23(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,27,32)
InChIKeyWURBBIFTGJNUJG-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.56
Rot. Bonds5

About ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 19691202) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID19691202
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Nameethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(F)n2c1=O
InChIInChI=1S/C23H28F3N3O5/c1-6-12-10-14(21(31)33-7-2)20(30)29-17(12)15(24)18(16(25)19(29)26)28-9-8-13(11-28)27-22(32)34-23(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,27,32)
InChIKeyWURBBIFTGJNUJG-UHFFFAOYSA-N
XLogP3.56
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 19691202) is ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CC)c2c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(F)n2c1=O.
What is the InChIKey of ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is WURBBIFTGJNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5/c1-6-12-10-14(21(31)33-7-2)20(30)29-17(12)15(24)18(16(25)19(29)26)28-9-8-13(11-28)27-22(32)34-23(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,27,32).
What are the key properties of ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 483.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,7,9-trifluoro-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 19691202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).