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

C15H17FN2O5 — CID 118720585

IUPAC(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCF)ccc23)C(=O)O1
InChIInChI=1S/C15H17FN2O5/c1-20-9-11-8-18(15(19)22-11)14-12-4-3-10(21-6-2-5-16)7-13(12)23-17-14/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyWJTONSIKGPECAQ-NSHDSACASA-N
MW324.31 g/mol
LogP2.54
Rot. Bonds7

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

(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 118720585) has the molecular formula C15H17FN2O5 and a molecular weight of 324.31 g/mol. Its IUPAC name is (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID118720585
Molecular FormulaC15H17FN2O5
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCF)ccc23)C(=O)O1
InChIInChI=1S/C15H17FN2O5/c1-20-9-11-8-18(15(19)22-11)14-12-4-3-10(21-6-2-5-16)7-13(12)23-17-14/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyWJTONSIKGPECAQ-NSHDSACASA-N
XLogP2.54
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.54
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-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 118720585) is (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is COC[C@@H]1CN(c2noc3cc(OCCCF)ccc23)C(=O)O1.
What is the InChIKey of (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is WJTONSIKGPECAQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN2O5/c1-20-9-11-8-18(15(19)22-11)14-12-4-3-10(21-6-2-5-16)7-13(12)23-17-14/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 324.31 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).