2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid

C17H20F3NO5 — CID 120547959

IUPAC2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H20F3NO5/c18-17(19,20)26-13-6-3-11(4-7-13)5-8-14(22)21-15(16(23)24)12-2-1-9-25-10-12/h3-4,6-7,12,15H,1-2,5,8-10H2,(H,21,22)(H,23,24)
InChIKeyALOXEHDOBGLKPE-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.51
Rot. Bonds7

About 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid

2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid (PubChem CID 120547959) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
PubChem CID120547959
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H20F3NO5/c18-17(19,20)26-13-6-3-11(4-7-13)5-8-14(22)21-15(16(23)24)12-2-1-9-25-10-12/h3-4,6-7,12,15H,1-2,5,8-10H2,(H,21,22)(H,23,24)
InChIKeyALOXEHDOBGLKPE-UHFFFAOYSA-N
XLogP2.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
N-methyl-1-(oxan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 65331754
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-(oxan-3-yl)-2-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]acetic acid
CID 120548158

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid (CID 120547959) is 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid is O=C(CCc1ccc(OC(F)(F)F)cc1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid?
The InChIKey is ALOXEHDOBGLKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5/c18-17(19,20)26-13-6-3-11(4-7-13)5-8-14(22)21-15(16(23)24)12-2-1-9-25-10-12/h3-4,6-7,12,15H,1-2,5,8-10H2,(H,21,22)(H,23,24).
What are the key properties of 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid?
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid has a molecular weight of 375.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid is sourced from PubChem (CID 120547959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).