1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C18H21FN2O4S — CID 18102847

IUPAC1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-13(14-5-7-15(19)8-6-14)25-18(22)17-11-16(12-20(17)2)26(23,24)21-9-3-4-10-21/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyAAPHJCPLYWSHRF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.87
Rot. Bonds5

About 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 18102847) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID18102847
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-13(14-5-7-15(19)8-6-14)25-18(22)17-11-16(12-20(17)2)26(23,24)21-9-3-4-10-21/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyAAPHJCPLYWSHRF-UHFFFAOYSA-N
XLogP2.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 18102847) is 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is AAPHJCPLYWSHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-13(14-5-7-15(19)8-6-14)25-18(22)17-11-16(12-20(17)2)26(23,24)21-9-3-4-10-21/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 18102847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).