3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C14H17FN2O4 — CID 70196444

IUPAC3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1CN(c2ccc(N3CC(CO)OC3=O)cc2F)C1
InChIInChI=1S/C14H17FN2O4/c1-20-10-5-16(6-10)13-3-2-9(4-12(13)15)17-7-11(8-18)21-14(17)19/h2-4,10-11,18H,5-8H2,1H3
InChIKeyJULIKVURNBQYAP-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.98
Rot. Bonds4

About 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 70196444) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID70196444
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1CN(c2ccc(N3CC(CO)OC3=O)cc2F)C1
InChIInChI=1S/C14H17FN2O4/c1-20-10-5-16(6-10)13-3-2-9(4-12(13)15)17-7-11(8-18)21-14(17)19/h2-4,10-11,18H,5-8H2,1H3
InChIKeyJULIKVURNBQYAP-UHFFFAOYSA-N
XLogP0.98
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
(5R)-3-[3-fluoro-4-[(1S,5R)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 20788884
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 162135714

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 70196444) is 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is COC1CN(c2ccc(N3CC(CO)OC3=O)cc2F)C1.
What is the InChIKey of 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is JULIKVURNBQYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-20-10-5-16(6-10)13-3-2-9(4-12(13)15)17-7-11(8-18)21-14(17)19/h2-4,10-11,18H,5-8H2,1H3.
What are the key properties of 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 296.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 70196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).