3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid

C16H16F3NO6 — CID 170347532

IUPAC3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid
SMILESCc1oc2ccc(OCC(F)(F)F)cc2c1C(=O)NC(C)(CO)C(=O)O
InChIInChI=1S/C16H16F3NO6/c1-8-12(13(22)20-15(2,6-21)14(23)24)10-5-9(3-4-11(10)26-8)25-7-16(17,18)19/h3-5,21H,6-7H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyRGHYGFJZBGFDBI-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.25
Rot. Bonds6

About 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid

3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid (PubChem CID 170347532) has the molecular formula C16H16F3NO6 and a molecular weight of 375.30 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid
PubChem CID170347532
Molecular FormulaC16H16F3NO6
Molecular Weight375.30 g/mol
Exact Mass375.09
IUPAC Name3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid
SMILESCc1oc2ccc(OCC(F)(F)F)cc2c1C(=O)NC(C)(CO)C(=O)O
InChIInChI=1S/C16H16F3NO6/c1-8-12(13(22)20-15(2,6-21)14(23)24)10-5-9(3-4-11(10)26-8)25-7-16(17,18)19/h3-5,21H,6-7H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyRGHYGFJZBGFDBI-UHFFFAOYSA-N
XLogP2.25
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-yl]formamide
CID 176657215
N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380885
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
CID 170347452
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]-1-benzofuran-3-carboxamide
CID 176877119
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide
CID 177038789
5-[(2-fluorophenoxy)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1-benzofuran-3-carboxamide
CID 163379667
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
N-[3-(hydroxymethyl)oxan-3-yl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380438
N-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-5-(cyclopropylmethoxy)-6-fluoro-2-methyl-1-benzofuran-3-carboxamide;ethane
CID 170599393
5-[(2-fluorophenyl)methoxy]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-1-benzofuran-3-carboxamide
CID 163379307

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid (CID 170347532) is 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid is Cc1oc2ccc(OCC(F)(F)F)cc2c1C(=O)NC(C)(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid?
The InChIKey is RGHYGFJZBGFDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO6/c1-8-12(13(22)20-15(2,6-21)14(23)24)10-5-9(3-4-11(10)26-8)25-7-16(17,18)19/h3-5,21H,6-7H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid?
3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid has a molecular weight of 375.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-[[2-methyl-5-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170347532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).