methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate

C15H16FN3O3 — CID 97019374

IUPACmethyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H16FN3O3/c1-10(15(21)22-2)7-14(20)18-11-3-4-13(12(16)8-11)19-6-5-17-9-19/h3-6,8-10H,7H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyRONVOMMFJKDBNO-JTQLQIEISA-N
MW305.31 g/mol
LogP2.15
Rot. Bonds5

About methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate

methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate (PubChem CID 97019374) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
PubChem CID97019374
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H16FN3O3/c1-10(15(21)22-2)7-14(20)18-11-3-4-13(12(16)8-11)19-6-5-17-9-19/h3-6,8-10H,7H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyRONVOMMFJKDBNO-JTQLQIEISA-N
XLogP2.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate (CID 97019374) is methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)Nc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate?
The InChIKey is RONVOMMFJKDBNO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-10(15(21)22-2)7-14(20)18-11-3-4-13(12(16)8-11)19-6-5-17-9-19/h3-6,8-10H,7H2,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate?
methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate has a molecular weight of 305.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 97019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).