[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H15FN2O3 — CID 7554179

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccn2C)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10-5-6-12(11(16)8-10)17-14(19)9-21-15(20)13-4-3-7-18(13)2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyDVNKPVLSCMTHHA-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.27
Rot. Bonds4

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7554179) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7554179
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccn2C)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10-5-6-12(11(16)8-10)17-14(19)9-21-15(20)13-4-3-7-18(13)2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyDVNKPVLSCMTHHA-UHFFFAOYSA-N
XLogP2.27
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554022
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629282
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7554179) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccn2C)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DVNKPVLSCMTHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-5-6-12(11(16)8-10)17-14(19)9-21-15(20)13-4-3-7-18(13)2/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).