methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate

C17H22N4O2 — CID 99716799

IUPACmethyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1C)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C17H22N4O2/c1-13-5-3-4-6-15(13)16(17(22)23-2)20-10-7-14(8-11-20)21-12-9-18-19-21/h3-6,9,12,14,16H,7-8,10-11H2,1-2H3/t16-/m0/s1
InChIKeyQRNKCTGMWDSESN-INIZCTEOSA-N
MW314.39 g/mol
LogP2.14
Rot. Bonds4

About methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate

methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate (PubChem CID 99716799) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate
PubChem CID99716799
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1C)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C17H22N4O2/c1-13-5-3-4-6-15(13)16(17(22)23-2)20-10-7-14(8-11-20)21-12-9-18-19-21/h3-6,9,12,14,16H,7-8,10-11H2,1-2H3/t16-/m0/s1
InChIKeyQRNKCTGMWDSESN-INIZCTEOSA-N
XLogP2.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate (CID 99716799) is methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate is COC(=O)[C@H](c1ccccc1C)N1CCC(n2ccnn2)CC1.
What is the InChIKey of methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate?
The InChIKey is QRNKCTGMWDSESN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-5-3-4-6-15(13)16(17(22)23-2)20-10-7-14(8-11-20)21-12-9-18-19-21/h3-6,9,12,14,16H,7-8,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate?
methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate has a molecular weight of 314.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylphenyl)-2-[4-(triazol-1-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 99716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).