(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid

C12H12FNO3 — CID 118003770

IUPAC(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C12H12FNO3/c1-2-3-4-10(12(16)17)11(15)8-5-9(13)7-14-6-8/h1,5-7,10-11,15H,3-4H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyACTWHGSGIJRANN-GHMZBOCLSA-N
MW237.23 g/mol
LogP1.37
Rot. Bonds5

About (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid

(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid (PubChem CID 118003770) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid
PubChem CID118003770
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C12H12FNO3/c1-2-3-4-10(12(16)17)11(15)8-5-9(13)7-14-6-8/h1,5-7,10-11,15H,3-4H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyACTWHGSGIJRANN-GHMZBOCLSA-N
XLogP1.37
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid
CID 87206707
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-ol
CID 66047072
(2R)-2-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]pent-4-ynoic acid
CID 122674358
(1R)-2-chloro-1-(5-fluoro-3-pyridinyl)ethanol;2-chloro-1-(5-fluoro-3-pyridinyl)ethanone
CID 160825157
4-(5-fluoro-3-pyridinyl)pentan-1-ol
CID 177007789
methyl 2-amino-2-(5-fluoro-3-pyridinyl)acetate
CID 131354218
1-(5-fluoro-3-pyridinyl)-2-methoxy-2-methylbutan-1-ol
CID 116751826
2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid
CID 114080813
(3S)-3-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 66752938
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid?
The IUPAC name of (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid (CID 118003770) is (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid.
What is the SMILES notation for (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid?
The canonical SMILES for (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid is C#CCC[C@@H](C(=O)O)[C@H](O)c1cncc(F)c1.
What is the InChIKey of (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid?
The InChIKey is ACTWHGSGIJRANN-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-3-4-10(12(16)17)11(15)8-5-9(13)7-14-6-8/h1,5-7,10-11,15H,3-4H2,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid?
(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoic acid is sourced from PubChem (CID 118003770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).