methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate

C19H22N4O3 — CID 45188378

IUPACmethyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)17-11-5-6-13-23(17)18(24)16-14-22(21-20-16)12-7-10-15-8-3-2-4-9-15/h2-4,7-10,14,17H,5-6,11-13H2,1H3/b10-7+
InChIKeyFMHZVKCWRABKNU-JXMROGBWSA-N
MW354.41 g/mol
LogP2.16
Rot. Bonds5

About methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate

methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate (PubChem CID 45188378) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate
PubChem CID45188378
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)17-11-5-6-13-23(17)18(24)16-14-22(21-20-16)12-7-10-15-8-3-2-4-9-15/h2-4,7-10,14,17H,5-6,11-13H2,1H3/b10-7+
InChIKeyFMHZVKCWRABKNU-JXMROGBWSA-N
XLogP2.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate (CID 45188378) is methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1.
What is the InChIKey of methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate?
The InChIKey is FMHZVKCWRABKNU-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)17-11-5-6-13-23(17)18(24)16-14-22(21-20-16)12-7-10-15-8-3-2-4-9-15/h2-4,7-10,14,17H,5-6,11-13H2,1H3/b10-7+.
What are the key properties of methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate?
methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45188378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).