methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate

C17H21FN4O3 — CID 124874715

IUPACmethyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCN(Cc3cccc(OC)c3F)C2)nn1
InChIInChI=1S/C17H21FN4O3/c1-24-15-7-3-5-12(16(15)18)9-21-8-4-6-13(10-21)22-11-14(19-20-22)17(23)25-2/h3,5,7,11,13H,4,6,8-10H2,1-2H3/t13-/m1/s1
InChIKeyFKUPLRVEYPGNLK-CYBMUJFWSA-N
MW348.38 g/mol
LogP2.05
Rot. Bonds5

About methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate (PubChem CID 124874715) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
PubChem CID124874715
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Namemethyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCN(Cc3cccc(OC)c3F)C2)nn1
InChIInChI=1S/C17H21FN4O3/c1-24-15-7-3-5-12(16(15)18)9-21-8-4-6-13(10-21)22-11-14(19-20-22)17(23)25-2/h3,5,7,11,13H,4,6,8-10H2,1-2H3/t13-/m1/s1
InChIKeyFKUPLRVEYPGNLK-CYBMUJFWSA-N
XLogP2.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 124890750
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 42435625
N,N-diethyl-1-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26341567
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
N-(2-hydroxyethyl)-1-[1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45252092
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 104792407
N-cyclopentyl-1-[(3R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26332983

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate (CID 124874715) is methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCCN(Cc3cccc(OC)c3F)C2)nn1.
What is the InChIKey of methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate?
The InChIKey is FKUPLRVEYPGNLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-24-15-7-3-5-12(16(15)18)9-21-8-4-6-13(10-21)22-11-14(19-20-22)17(23)25-2/h3,5,7,11,13H,4,6,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 124874715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).