3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide

C11H20F3N2O4- — CID 131713488

IUPAC3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
SMILESCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.[NH-]CC(F)(F)F
InChIInChI=1S/C9H17NO4.C2H3F3N/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;3-2(4,5)1-6/h14H,5-6H2,1-4H3;6H,1H2/q;-1
InChIKeyZTDJFPXPWVYDOK-UHFFFAOYSA-N
MW301.29 g/mol
LogP-0.25
Rot. Bonds5

About 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide (PubChem CID 131713488) has the molecular formula C11H20F3N2O4- and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide.

Molecular Properties

Compound Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
PubChem CID131713488
Molecular FormulaC11H20F3N2O4-
Molecular Weight301.29 g/mol
Exact Mass301.14
IUPAC Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
SMILESCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.[NH-]CC(F)(F)F
InChIInChI=1S/C9H17NO4.C2H3F3N/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;3-2(4,5)1-6/h14H,5-6H2,1-4H3;6H,1H2/q;-1
InChIKeyZTDJFPXPWVYDOK-UHFFFAOYSA-N
XLogP-0.25
TPSA101.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide?
The IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide (CID 131713488) is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide.
What is the SMILES notation for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide?
The canonical SMILES for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide is CC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.[NH-]CC(F)(F)F.
What is the InChIKey of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide?
The InChIKey is ZTDJFPXPWVYDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C2H3F3N/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;3-2(4,5)1-6/h14H,5-6H2,1-4H3;6H,1H2/q;-1.
What are the key properties of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide?
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide has a molecular weight of 301.29 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide is sourced from PubChem (CID 131713488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).