[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C16H17FN2O3 — CID 8740786

IUPAC[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccn2C)cc1F
InChIInChI=1S/C16H17FN2O3/c1-10-6-7-12(9-13(10)17)18-15(20)11(2)22-16(21)14-5-4-8-19(14)3/h4-9,11H,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXRGKJOWUKNVHMB-LLVKDONJSA-N
MW304.32 g/mol
LogP2.66
Rot. Bonds4

About [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 8740786) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID8740786
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccn2C)cc1F
InChIInChI=1S/C16H17FN2O3/c1-10-6-7-12(9-13(10)17)18-15(20)11(2)22-16(21)14-5-4-8-19(14)3/h4-9,11H,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyXRGKJOWUKNVHMB-LLVKDONJSA-N
XLogP2.66
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 40819426
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 8740786) is [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccn2C)cc1F.
What is the InChIKey of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is XRGKJOWUKNVHMB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10-6-7-12(9-13(10)17)18-15(20)11(2)22-16(21)14-5-4-8-19(14)3/h4-9,11H,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8740786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).