(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one

C22H31FN2O4Si — CID 89095953

IUPAC(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C22H31FN2O4Si/c1-8-9-10-18(20(26)25-15(2)14-28-21(25)27)19(16-11-17(23)13-24-12-16)29-30(6,7)22(3,4)5/h1,11-13,15,18-19H,9-10,14H2,2-7H3/t15-,18+,19+/m0/s1
InChIKeyAFKNSOJSYGCJAW-KFKAGJAMSA-N
MW434.58 g/mol
LogP4.68
Rot. Bonds7

About (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89095953) has the molecular formula C22H31FN2O4Si and a molecular weight of 434.58 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89095953
Molecular FormulaC22H31FN2O4Si
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C22H31FN2O4Si/c1-8-9-10-18(20(26)25-15(2)14-28-21(25)27)19(16-11-17(23)13-24-12-16)29-30(6,7)22(3,4)5/h1,11-13,15,18-19H,9-10,14H2,2-7H3/t15-,18+,19+/m0/s1
InChIKeyAFKNSOJSYGCJAW-KFKAGJAMSA-N
XLogP4.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one (CID 89095953) is (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one is C#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1.
What is the InChIKey of (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is AFKNSOJSYGCJAW-KFKAGJAMSA-N. The full InChI is InChI=1S/C22H31FN2O4Si/c1-8-9-10-18(20(26)25-15(2)14-28-21(25)27)19(16-11-17(23)13-24-12-16)29-30(6,7)22(3,4)5/h1,11-13,15,18-19H,9-10,14H2,2-7H3/t15-,18+,19+/m0/s1.
What are the key properties of (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 434.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89095953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).