3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C18H20FNO5S — CID 118469113

IUPAC3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(CC1CC(c2ccc(C#CCCF)cc2)=NO1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S/c1-18(17(21)22,26(2,23)24)12-15-11-16(20-25-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15H,4,10-12H2,1-2H3,(H,21,22)
InChIKeyQKWQZUDOZRFDPO-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118469113) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118469113
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(CC1CC(c2ccc(C#CCCF)cc2)=NO1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S/c1-18(17(21)22,26(2,23)24)12-15-11-16(20-25-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15H,4,10-12H2,1-2H3,(H,21,22)
InChIKeyQKWQZUDOZRFDPO-UHFFFAOYSA-N
XLogP2.17
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(5R)-3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469146
ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118478511
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469107
3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118469187
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050814

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118469113) is 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC(CC1CC(c2ccc(C#CCCF)cc2)=NO1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is QKWQZUDOZRFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-18(17(21)22,26(2,23)24)12-15-11-16(20-25-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15H,4,10-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118469113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).