3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea

C13H16FN3O3 — CID 135965945

IUPAC3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C13H16FN3O3/c1-17(2)13(19)15-7-9-6-11(16-20-9)8-3-4-12(18)10(14)5-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,19)
InChIKeyWPNUUYUTLBBVIL-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.30
Rot. Bonds3

About 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea

3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea (PubChem CID 135965945) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea
PubChem CID135965945
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C13H16FN3O3/c1-17(2)13(19)15-7-9-6-11(16-20-9)8-3-4-12(18)10(14)5-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,19)
InChIKeyWPNUUYUTLBBVIL-UHFFFAOYSA-N
XLogP1.30
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-((3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)pivalamide
CID 135965914
2,2,2-trifluoro-N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)acetamide
CID 135966020
N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)pivalamide
CID 135966062
N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)-3-methylbutanamide
CID 136123461
N-((3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)-3-methylbutanamide
CID 136123462
4-[5-[(Dimethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 136126524
1-[4-(4-Hydroxyphenyl)butan-2-yl]-3-(2-methoxyethyl)urea
CID 47236483
4-[3-(2-Fluorophenyl)-3-[2-(methylamino)ethoxyimino]prop-1-enyl]phenol
CID 136457897
N-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpropanamide
CID 171801841
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 110895528
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 110895529
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903985

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea (CID 135965945) is 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1.
What is the InChIKey of 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea?
The InChIKey is WPNUUYUTLBBVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-17(2)13(19)15-7-9-6-11(16-20-9)8-3-4-12(18)10(14)5-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,19).
What are the key properties of 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea?
3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea has a molecular weight of 281.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 135965945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).