[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C20H26N4O3 — CID 8980991

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)N3CCCC[C@H]3C)n2)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-13-8-9-17(14(2)11-13)24-21-16(4)19(22-24)20(26)27-12-18(25)23-10-6-5-7-15(23)3/h8-9,11,15H,5-7,10,12H2,1-4H3/t15-/m1/s1
InChIKeyYEHSRKUFUMGZSC-OAHLLOKOSA-N
MW370.45 g/mol
LogP2.75
Rot. Bonds4

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8980991) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8980991
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)N3CCCC[C@H]3C)n2)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-13-8-9-17(14(2)11-13)24-21-16(4)19(22-24)20(26)27-12-18(25)23-10-6-5-7-15(23)3/h8-9,11,15H,5-7,10,12H2,1-4H3/t15-/m1/s1
InChIKeyYEHSRKUFUMGZSC-OAHLLOKOSA-N
XLogP2.75
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576044
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277105
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7503535
1-(2-methylpiperidin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 112787708
[5-methyl-2-(4-methylphenyl)triazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 94862004
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981381
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2109222
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449279
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8980991) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)OCC(=O)N3CCCC[C@H]3C)n2)c(C)c1.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is YEHSRKUFUMGZSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-8-9-17(14(2)11-13)24-21-16(4)19(22-24)20(26)27-12-18(25)23-10-6-5-7-15(23)3/h8-9,11,15H,5-7,10,12H2,1-4H3/t15-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8980991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).