2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

C17H22FN3O — CID 75410716

IUPAC2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H22FN3O/c1-11-5-6-14-15(7-11)20-17(19-14)10-22-16-9-21(8-13(16)18)12-3-2-4-12/h5-7,12-13,16H,2-4,8-10H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyRNLJAPVLHKLWRY-CJNGLKHVSA-N
MW303.38 g/mol
LogP2.96
Rot. Bonds4

About 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (PubChem CID 75410716) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
PubChem CID75410716
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H22FN3O/c1-11-5-6-14-15(7-11)20-17(19-14)10-22-16-9-21(8-13(16)18)12-3-2-4-12/h5-7,12-13,16H,2-4,8-10H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyRNLJAPVLHKLWRY-CJNGLKHVSA-N
XLogP2.96
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (CID 75410716) is 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The InChIKey is RNLJAPVLHKLWRY-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-11-5-6-14-15(7-11)20-17(19-14)10-22-16-9-21(8-13(16)18)12-3-2-4-12/h5-7,12-13,16H,2-4,8-10H2,1H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole has a molecular weight of 303.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 75410716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).