methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate

C19H24FN3O2 — CID 97101368

IUPACmethyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1F)N1CCC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C19H24FN3O2/c1-22-11-9-21-17(22)12-14-6-5-10-23(13-14)18(19(24)25-2)15-7-3-4-8-16(15)20/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyRPDBQORYDZWVDK-KSSFIOAISA-N
MW345.42 g/mol
LogP2.73
Rot. Bonds5

About methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate

methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate (PubChem CID 97101368) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate
PubChem CID97101368
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namemethyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1F)N1CCC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C19H24FN3O2/c1-22-11-9-21-17(22)12-14-6-5-10-23(13-14)18(19(24)25-2)15-7-3-4-8-16(15)20/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyRPDBQORYDZWVDK-KSSFIOAISA-N
XLogP2.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-(2-fluorophenyl)-2-[(3S)-3-(2-hydroxyethyl)pyrrolidin-1-yl]acetate
CID 99847607
methyl 5-[(1R)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780817
methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780816
methyl (2S)-2-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-(2-fluorophenyl)acetate
CID 95899793
(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 120992898
methyl 2-(4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetate
CID 111750143
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-methylimidazole
CID 110269241
2-methoxy-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110269320
methyl 2-(2-fluorophenyl)-2-[4-(methylsulfamoylamino)piperidin-1-yl]acetate
CID 119050825
2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 97072837
2-(2-chlorophenyl)-2-methyl-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 126782840
[2-(4-fluorophenyl)cyclopropyl]-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 71915908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate (CID 97101368) is methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate is COC(=O)[C@H](c1ccccc1F)N1CCC[C@@H](Cc2nccn2C)C1.
What is the InChIKey of methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate?
The InChIKey is RPDBQORYDZWVDK-KSSFIOAISA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-22-11-9-21-17(22)12-14-6-5-10-23(13-14)18(19(24)25-2)15-7-3-4-8-16(15)20/h3-4,7-9,11,14,18H,5-6,10,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate?
methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate has a molecular weight of 345.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-fluorophenyl)-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 97101368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).