ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

C20H25FN2O3 — CID 5061398

IUPACethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C
InChIInChI=1S/C20H25FN2O3/c1-5-13(3)22-19(24)12-23-14(4)17(20(25)26-6-2)11-18(23)15-7-9-16(21)10-8-15/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)
InChIKeyKKQUPZUCLOQKLJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.69
Rot. Bonds7

About ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 5061398) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID5061398
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C
InChIInChI=1S/C20H25FN2O3/c1-5-13(3)22-19(24)12-23-14(4)17(20(25)26-6-2)11-18(23)15-7-9-16(21)10-8-15/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)
InChIKeyKKQUPZUCLOQKLJ-UHFFFAOYSA-N
XLogP3.69
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (CID 5061398) is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C.
What is the InChIKey of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is KKQUPZUCLOQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-5-13(3)22-19(24)12-23-14(4)17(20(25)26-6-2)11-18(23)15-7-9-16(21)10-8-15/h7-11,13H,5-6,12H2,1-4H3,(H,22,24).
What are the key properties of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 5061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).