[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

C17H18FNO3S — CID 1470122

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-11(2)15(22-17(21)14-4-3-9-23-14)16(20)19-10-12-5-7-13(18)8-6-12/h3-9,11,15H,10H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLNFHKRMYUROUFW-OAHLLOKOSA-N
MW335.40 g/mol
LogP3.38
Rot. Bonds6

About [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 1470122) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID1470122
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-11(2)15(22-17(21)14-4-3-9-23-14)16(20)19-10-12-5-7-13(18)8-6-12/h3-9,11,15H,10H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLNFHKRMYUROUFW-OAHLLOKOSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
CID 7408897
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970628
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435838
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470115
[(1R)-2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470265
[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220263
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 1470122) is [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is CC(C)[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is LNFHKRMYUROUFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-11(2)15(22-17(21)14-4-3-9-23-14)16(20)19-10-12-5-7-13(18)8-6-12/h3-9,11,15H,10H2,1-2H3,(H,19,20)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1470122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).