[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C18H19FN2O5S — CID 18092472

IUPAC[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-12(17(22)13-4-6-14(19)7-5-13)26-18(23)16-10-15(11-20-16)27(24,25)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9H2,1H3
InChIKeyJXPZOLRZFQTYLO-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.37
Rot. Bonds6

About [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18092472) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18092472
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-12(17(22)13-4-6-14(19)7-5-13)26-18(23)16-10-15(11-20-16)27(24,25)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9H2,1H3
InChIKeyJXPZOLRZFQTYLO-UHFFFAOYSA-N
XLogP2.37
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18092472) is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is JXPZOLRZFQTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-12(17(22)13-4-6-14(19)7-5-13)26-18(23)16-10-15(11-20-16)27(24,25)21-8-2-3-9-21/h4-7,10-12,20H,2-3,8-9H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).