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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Related Compounds

2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410733
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410721
3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410715
2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 162821104
2-(cyclohexylmethyl)-6-methyl-1H-benzimidazole
CID 10082509
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
2-[(1-benzoyl-4-fluoropyrrolidin-3-yl)oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162802368
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 75410706
6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
CID 75410638
2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410755
N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]cyclopentanamine
CID 82336914

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).