ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

C24H25F3N2O6S — CID 135314323

IUPACethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(N3CCCC3)c(OS(=O)(=O)C(F)(F)F)cc1CC21CCC1
InChIInChI=1S/C24H25F3N2O6S/c1-2-34-22(31)17-14-29-18(12-20(17)30)16-11-19(28-8-3-4-9-28)21(35-36(32,33)24(25,26)27)10-15(16)13-23(29)6-5-7-23/h10-12,14H,2-9,13H2,1H3
InChIKeyGHSYZIJUIWSNCF-UHFFFAOYSA-N
MW526.53 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 135314323) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID135314323
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Nameethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(N3CCCC3)c(OS(=O)(=O)C(F)(F)F)cc1CC21CCC1
InChIInChI=1S/C24H25F3N2O6S/c1-2-34-22(31)17-14-29-18(12-20(17)30)16-11-19(28-8-3-4-9-28)21(35-36(32,33)24(25,26)27)10-15(16)13-23(29)6-5-7-23/h10-12,14H,2-9,13H2,1H3
InChIKeyGHSYZIJUIWSNCF-UHFFFAOYSA-N
XLogP3.96
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
ethyl 9-(cyclopropylmethoxy)-2-oxo-10-(trifluoromethyl)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415757
ethyl 10-methyl-9-(oxetan-3-ylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313602
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415878
ethyl 9-(cyclopropylmethoxy)-10-(3-hydroxypropyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313671
10-ethynyl-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314177
10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314056
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409226
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
CID 142415746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 135314323) is ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(N3CCCC3)c(OS(=O)(=O)C(F)(F)F)cc1CC21CCC1.
What is the InChIKey of ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is GHSYZIJUIWSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-2-34-22(31)17-14-29-18(12-20(17)30)16-11-19(28-8-3-4-9-28)21(35-36(32,33)24(25,26)27)10-15(16)13-23(29)6-5-7-23/h10-12,14H,2-9,13H2,1H3.
What are the key properties of ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 135314323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).