(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole

C16H22FNO4S — CID 57102553

IUPAC(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)OCCC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C16H22FNO4S/c1-11(2)21-9-8-15-18-14(10-17)16(22-15)12-4-6-13(7-5-12)23(3,19)20/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyMIYNHVLTQONJHL-GDBMZVCRSA-N
MW343.42 g/mol
LogP2.71
Rot. Bonds7

About (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 57102553) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
PubChem CID57102553
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)OCCC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C16H22FNO4S/c1-11(2)21-9-8-15-18-14(10-17)16(22-15)12-4-6-13(7-5-12)23(3,19)20/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyMIYNHVLTQONJHL-GDBMZVCRSA-N
XLogP2.71
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole (CID 57102553) is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole is CC(C)OCCC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MIYNHVLTQONJHL-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-11(2)21-9-8-15-18-14(10-17)16(22-15)12-4-6-13(7-5-12)23(3,19)20/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 343.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57102553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).