3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

C15H15FN2O4 — CID 118003783

IUPAC3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1CCOC1=O)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C15H15FN2O4/c1-2-3-4-12(14(20)18-5-6-22-15(18)21)13(19)10-7-11(16)9-17-8-10/h1,7-9,12-13,19H,3-6H2/t12-,13-/m1/s1
InChIKeyTYYDUEBFQUJJFM-CHWSQXEVSA-N
MW306.29 g/mol
LogP1.26
Rot. Bonds5

About 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 118003783) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
PubChem CID118003783
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1CCOC1=O)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C15H15FN2O4/c1-2-3-4-12(14(20)18-5-6-22-15(18)21)13(19)10-7-11(16)9-17-8-10/h1,7-9,12-13,19H,3-6H2/t12-,13-/m1/s1
InChIKeyTYYDUEBFQUJJFM-CHWSQXEVSA-N
XLogP1.26
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (CID 118003783) is 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is C#CCC[C@@H](C(=O)N1CCOC1=O)[C@H](O)c1cncc(F)c1.
What is the InChIKey of 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The InChIKey is TYYDUEBFQUJJFM-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-2-3-4-12(14(20)18-5-6-22-15(18)21)13(19)10-7-11(16)9-17-8-10/h1,7-9,12-13,19H,3-6H2/t12-,13-/m1/s1.
What are the key properties of 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 306.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118003783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).