2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

C19H19FN2O4S — CID 75410427

IUPAC2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3o2)C1
InChIInChI=1S/C19H19FN2O4S/c20-15-10-22(27(23,24)13-14-6-2-1-3-7-14)11-18(15)25-12-19-21-16-8-4-5-9-17(16)26-19/h1-9,15,18H,10-13H2/t15-,18+/m1/s1
InChIKeyBHHXOSVFGRUPFD-QAPCUYQASA-N
MW390.44 g/mol
LogP2.90
Rot. Bonds6

About 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (PubChem CID 75410427) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
PubChem CID75410427
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3o2)C1
InChIInChI=1S/C19H19FN2O4S/c20-15-10-22(27(23,24)13-14-6-2-1-3-7-14)11-18(15)25-12-19-21-16-8-4-5-9-17(16)26-19/h1-9,15,18H,10-13H2/t15-,18+/m1/s1
InChIKeyBHHXOSVFGRUPFD-QAPCUYQASA-N
XLogP2.90
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (CID 75410427) is 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is O=S(=O)(Cc1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3o2)C1.
What is the InChIKey of 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The InChIKey is BHHXOSVFGRUPFD-QAPCUYQASA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-15-10-22(27(23,24)13-14-6-2-1-3-7-14)11-18(15)25-12-19-21-16-8-4-5-9-17(16)26-19/h1-9,15,18H,10-13H2/t15-,18+/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole has a molecular weight of 390.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 75410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).