(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C17H18FNO5S — CID 118469107

IUPAC(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)O)S(C)(=O)=O)C2)c(F)c1
InChIInChI=1S/C17H18FNO5S/c1-4-5-11-6-7-13(14(18)8-11)15-9-12(24-19-15)10-17(2,16(20)21)25(3,22)23/h6-8,12H,9-10H2,1-3H3,(H,20,21)/t12-,17-/m1/s1
InChIKeyCXJATSSDVSXBNV-SJKOYZFVSA-N
MW367.40 g/mol
LogP1.97
Rot. Bonds5

About (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118469107) has the molecular formula C17H18FNO5S and a molecular weight of 367.40 g/mol. Its IUPAC name is (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118469107
Molecular FormulaC17H18FNO5S
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Name(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)O)S(C)(=O)=O)C2)c(F)c1
InChIInChI=1S/C17H18FNO5S/c1-4-5-11-6-7-13(14(18)8-11)15-9-12(24-19-15)10-17(2,16(20)21)25(3,22)23/h6-8,12H,9-10H2,1-3H3,(H,20,21)/t12-,17-/m1/s1
InChIKeyCXJATSSDVSXBNV-SJKOYZFVSA-N
XLogP1.97
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.97
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
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123841127
ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478481
3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571
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-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 160752306

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of (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) is (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)O)S(C)(=O)=O)C2)c(F)c1.
What is the InChIKey of (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is CXJATSSDVSXBNV-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H18FNO5S/c1-4-5-11-6-7-13(14(18)8-11)15-9-12(24-19-15)10-17(2,16(20)21)25(3,22)23/h6-8,12H,9-10H2,1-3H3,(H,20,21)/t12-,17-/m1/s1.
What are the key properties of (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 367.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118469107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).