(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

C16H19FN2O5 — CID 118720586

IUPAC(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCCF)ccc23)C(=O)O1
InChIInChI=1S/C16H19FN2O5/c1-21-10-12-9-19(16(20)23-12)15-13-5-4-11(8-14(13)24-18-15)22-7-3-2-6-17/h4-5,8,12H,2-3,6-7,9-10H2,1H3/t12-/m0/s1
InChIKeyDXFFBKJHOLFGHY-LBPRGKRZSA-N
MW338.34 g/mol
LogP2.93
Rot. Bonds8

About (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 118720586) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID118720586
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOC[C@@H]1CN(c2noc3cc(OCCCCF)ccc23)C(=O)O1
InChIInChI=1S/C16H19FN2O5/c1-21-10-12-9-19(16(20)23-12)15-13-5-4-11(8-14(13)24-18-15)22-7-3-2-6-17/h4-5,8,12H,2-3,6-7,9-10H2,1H3/t12-/m0/s1
InChIKeyDXFFBKJHOLFGHY-LBPRGKRZSA-N
XLogP2.93
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.93
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-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 118720586) is (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is COC[C@@H]1CN(c2noc3cc(OCCCCF)ccc23)C(=O)O1.
What is the InChIKey of (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is DXFFBKJHOLFGHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-21-10-12-9-19(16(20)23-12)15-13-5-4-11(8-14(13)24-18-15)22-7-3-2-6-17/h4-5,8,12H,2-3,6-7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one?
(5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 338.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[6-(4-fluorobutoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118720586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).