(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid

C12H15F3N2O4 — CID 90340086

IUPAC(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(c1c(O)c(=O)ccn1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-6(11(20)21)17(3)10(12(13,14)15)8-9(19)7(18)4-5-16(8)2/h4-6,10,19H,1-3H3,(H,20,21)/t6-,10?/m1/s1
InChIKeyWNVLJGGNDKCKJO-ZMMDDIOLSA-N
MW308.26 g/mol
LogP1.10
Rot. Bonds4

About (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid

(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid (PubChem CID 90340086) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid
PubChem CID90340086
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(c1c(O)c(=O)ccn1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-6(11(20)21)17(3)10(12(13,14)15)8-9(19)7(18)4-5-16(8)2/h4-6,10,19H,1-3H3,(H,20,21)/t6-,10?/m1/s1
InChIKeyWNVLJGGNDKCKJO-ZMMDDIOLSA-N
XLogP1.10
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid (CID 90340086) is (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid is C[C@H](C(=O)O)N(C)C(c1c(O)c(=O)ccn1C)C(F)(F)F.
What is the InChIKey of (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid?
The InChIKey is WNVLJGGNDKCKJO-ZMMDDIOLSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-6(11(20)21)17(3)10(12(13,14)15)8-9(19)7(18)4-5-16(8)2/h4-6,10,19H,1-3H3,(H,20,21)/t6-,10?/m1/s1.
What are the key properties of (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid?
(2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[2,2,2-trifluoro-1-(3-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 90340086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).