2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C15H19FN2O3 — CID 66652659

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-15(2,3)21-9-13(14(19)20)18-8-11-5-4-10(7-17)6-12(11)16/h4-6,13,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyWQPRJWBJBDXNDY-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.06
Rot. Bonds6

About 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 66652659) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID66652659
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-15(2,3)21-9-13(14(19)20)18-8-11-5-4-10(7-17)6-12(11)16/h4-6,13,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyWQPRJWBJBDXNDY-UHFFFAOYSA-N
XLogP2.06
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 66652659) is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is WQPRJWBJBDXNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(2,3)21-9-13(14(19)20)18-8-11-5-4-10(7-17)6-12(11)16/h4-6,13,18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 66652659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).