methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate

C19H26N4O3 — CID 95230691

IUPACmethyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H26N4O3/c1-3-16(18(24)26-2)23-19(25)22(13-14-7-5-4-6-8-14)17(21-23)15-9-11-20-12-10-15/h4-8,15-16,20H,3,9-13H2,1-2H3/t16-/m0/s1
InChIKeyUONZMLCGGPMBBW-INIZCTEOSA-N
MW358.44 g/mol
LogP1.68
Rot. Bonds6

About methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate

methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate (PubChem CID 95230691) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
PubChem CID95230691
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H26N4O3/c1-3-16(18(24)26-2)23-19(25)22(13-14-7-5-4-6-8-14)17(21-23)15-9-11-20-12-10-15/h4-8,15-16,20H,3,9-13H2,1-2H3/t16-/m0/s1
InChIKeyUONZMLCGGPMBBW-INIZCTEOSA-N
XLogP1.68
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate?
The IUPAC name of methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate (CID 95230691) is methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate is CC[C@@H](C(=O)OC)n1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate?
The InChIKey is UONZMLCGGPMBBW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-16(18(24)26-2)23-19(25)22(13-14-7-5-4-6-8-14)17(21-23)15-9-11-20-12-10-15/h4-8,15-16,20H,3,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate?
methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate has a molecular weight of 358.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 95230691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).