2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole

C17H22FN3O — CID 99929250

IUPAC2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
SMILESCOCCn1ccnc1CN1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN3O/c1-22-11-10-21-9-7-19-17(21)13-20-8-6-15(12-20)14-2-4-16(18)5-3-14/h2-5,7,9,15H,6,8,10-13H2,1H3/t15-/m1/s1
InChIKeyCXSROKNZOQAZSG-OAHLLOKOSA-N
MW303.38 g/mol
LogP2.66
Rot. Bonds6

About 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole

2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole (PubChem CID 99929250) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole.

Molecular Properties

Compound Name2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
PubChem CID99929250
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
SMILESCOCCn1ccnc1CN1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN3O/c1-22-11-10-21-9-7-19-17(21)13-20-8-6-15(12-20)14-2-4-16(18)5-3-14/h2-5,7,9,15H,6,8,10-13H2,1H3/t15-/m1/s1
InChIKeyCXSROKNZOQAZSG-OAHLLOKOSA-N
XLogP2.66
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole?
The IUPAC name of 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole (CID 99929250) is 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole.
What is the SMILES notation for 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole?
The canonical SMILES for 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole is COCCn1ccnc1CN1CC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole?
The InChIKey is CXSROKNZOQAZSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-22-11-10-21-9-7-19-17(21)13-20-8-6-15(12-20)14-2-4-16(18)5-3-14/h2-5,7,9,15H,6,8,10-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole?
2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole has a molecular weight of 303.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole is sourced from PubChem (CID 99929250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).