2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

C19H18F2N2O2 — CID 75410503

IUPAC2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESFc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H18F2N2O2/c20-14-7-5-13(6-8-14)9-23-10-15(21)18(11-23)24-12-19-22-16-3-1-2-4-17(16)25-19/h1-8,15,18H,9-12H2/t15-,18+/m1/s1
InChIKeyYLXZOGSJFZSDNZ-QAPCUYQASA-N
MW344.36 g/mol
LogP3.71
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (PubChem CID 75410503) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
PubChem CID75410503
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESFc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H18F2N2O2/c20-14-7-5-13(6-8-14)9-23-10-15(21)18(11-23)24-12-19-22-16-3-1-2-4-17(16)25-19/h1-8,15,18H,9-12H2/t15-,18+/m1/s1
InChIKeyYLXZOGSJFZSDNZ-QAPCUYQASA-N
XLogP3.71
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (CID 75410503) is 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is Fc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The InChIKey is YLXZOGSJFZSDNZ-QAPCUYQASA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-14-7-5-13(6-8-14)9-23-10-15(21)18(11-23)24-12-19-22-16-3-1-2-4-17(16)25-19/h1-8,15,18H,9-12H2/t15-,18+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole has a molecular weight of 344.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 75410503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).