5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate

C9H18FNO3 — CID 175847755

IUPAC5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESC[N+](C)(C)CC(O)(CCF)CC(=O)[O-]
InChIInChI=1S/C9H18FNO3/c1-11(2,3)7-9(14,4-5-10)6-8(12)13/h14H,4-7H2,1-3H3
InChIKeyRVNCDLMOQRJROI-UHFFFAOYSA-N
MW207.24 g/mol
LogP-1.08
Rot. Bonds6

About 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate

5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 175847755) has the molecular formula C9H18FNO3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID175847755
Molecular FormulaC9H18FNO3
Molecular Weight207.24 g/mol
Exact Mass207.13
IUPAC Name5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESC[N+](C)(C)CC(O)(CCF)CC(=O)[O-]
InChIInChI=1S/C9H18FNO3/c1-11(2,3)7-9(14,4-5-10)6-8(12)13/h14H,4-7H2,1-3H3
InChIKeyRVNCDLMOQRJROI-UHFFFAOYSA-N
XLogP-1.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 150960596
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3,5-dihydroxy-3-methylpentanoate;tetramethylazanium
CID 175459408
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate (CID 175847755) is 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate is C[N+](C)(C)CC(O)(CCF)CC(=O)[O-].
What is the InChIKey of 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is RVNCDLMOQRJROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO3/c1-11(2,3)7-9(14,4-5-10)6-8(12)13/h14H,4-7H2,1-3H3.
What are the key properties of 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate?
5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 207.24 g/mol, XLogP of -1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 175847755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).