ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

C16H21F3N2O7S — CID 55650936

IUPACethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCCOCC(F)(F)F)o1
InChIInChI=1S/C16H21F3N2O7S/c1-2-27-15(23)12-5-6-13(28-12)29(24,25)21-8-3-4-11(21)14(22)20-7-9-26-10-16(17,18)19/h5-6,11H,2-4,7-10H2,1H3,(H,20,22)
InChIKeyJXBBXZDDKWHCDL-UHFFFAOYSA-N
MW442.41 g/mol
LogP1.30
Rot. Bonds9

About ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55650936) has the molecular formula C16H21F3N2O7S and a molecular weight of 442.41 g/mol. Its IUPAC name is ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55650936
Molecular FormulaC16H21F3N2O7S
Molecular Weight442.41 g/mol
Exact Mass442.10
IUPAC Nameethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCCOCC(F)(F)F)o1
InChIInChI=1S/C16H21F3N2O7S/c1-2-27-15(23)12-5-6-13(28-12)29(24,25)21-8-3-4-11(21)14(22)20-7-9-26-10-16(17,18)19/h5-6,11H,2-4,7-10H2,1H3,(H,20,22)
InChIKeyJXBBXZDDKWHCDL-UHFFFAOYSA-N
XLogP1.30
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120695944
ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 49062122
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[2-[[1-(2-methylpropyl)indol-5-yl]carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 71685417
ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate
CID 4242301
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 119984436
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182153
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
methyl 5-[(2R)-2-propan-2-ylpyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 95760855

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (CID 55650936) is ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCCOCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is JXBBXZDDKWHCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O7S/c1-2-27-15(23)12-5-6-13(28-12)29(24,25)21-8-3-4-11(21)14(22)20-7-9-26-10-16(17,18)19/h5-6,11H,2-4,7-10H2,1H3,(H,20,22).
What are the key properties of ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 442.41 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).