2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid

C14H17F3N2O5 — CID 118862903

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(22)18-8(11(20)21)7-23-10-6-4-5-9(19-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyBRRFCKITRZDBCG-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid (PubChem CID 118862903) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid
PubChem CID118862903
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(22)18-8(11(20)21)7-23-10-6-4-5-9(19-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyBRRFCKITRZDBCG-UHFFFAOYSA-N
XLogP2.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid (CID 118862903) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid is CC(C)(C)OC(=O)NC(COc1cccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid?
The InChIKey is BRRFCKITRZDBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(22)18-8(11(20)21)7-23-10-6-4-5-9(19-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid has a molecular weight of 350.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118862903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).