(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

C17H21FN2O5 — CID 118720587

IUPAC(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCCCF)ccc23)C(=O)O1
InChIInChI=1S/C17H21FN2O5/c1-22-11-13-10-20(17(21)24-13)16-14-6-5-12(9-15(14)25-19-16)23-8-4-2-3-7-18/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyOEXQNJCNFYIUPA-ZDUSSCGKSA-N
MW352.36 g/mol
LogP3.32
Rot. Bonds9

About (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 118720587) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID118720587
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCCCF)ccc23)C(=O)O1
InChIInChI=1S/C17H21FN2O5/c1-22-11-13-10-20(17(21)24-13)16-14-6-5-12(9-15(14)25-19-16)23-8-4-2-3-7-18/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyOEXQNJCNFYIUPA-ZDUSSCGKSA-N
XLogP3.32
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 118720587) is (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is COC[C@@H]1CN(c2noc3cc(OCCCCCF)ccc23)C(=O)O1.
What is the InChIKey of (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is OEXQNJCNFYIUPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-22-11-13-10-20(17(21)24-13)16-14-6-5-12(9-15(14)25-19-16)23-8-4-2-3-7-18/h5-6,9,13H,2-4,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
(5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 352.36 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[6-(5-fluoropentoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118720587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).