(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid

C16H16F3N3O4 — CID 161220124

IUPAC(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NOCc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)10-25-15-20-7-6-12(21-15)9-26-22-13(14(23)24)8-11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,23,24)/t13-/m1/s1
InChIKeyUXJVQEHNWRTBHY-CYBMUJFWSA-N
MW371.32 g/mol
LogP2.13
Rot. Bonds9

About (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid

(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid (PubChem CID 161220124) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid
PubChem CID161220124
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NOCc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)10-25-15-20-7-6-12(21-15)9-26-22-13(14(23)24)8-11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,23,24)/t13-/m1/s1
InChIKeyUXJVQEHNWRTBHY-CYBMUJFWSA-N
XLogP2.13
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid (CID 161220124) is (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)NOCc1ccnc(OCC(F)(F)F)n1.
What is the InChIKey of (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid?
The InChIKey is UXJVQEHNWRTBHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)10-25-15-20-7-6-12(21-15)9-26-22-13(14(23)24)8-11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid?
(2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid has a molecular weight of 371.32 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxyamino]propanoic acid is sourced from PubChem (CID 161220124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).