ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid

C32H32N8O6 — CID 158323531

IUPACethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1
InChIInChI=1S/C17H18N4O3.C15H14N4O3/c1-2-24-17(23)15-10-20(19-18-15)8-11-3-5-13(6-4-11)21-9-12-7-14(12)16(21)22;20-14-12-5-10(12)7-19(14)11-3-1-9(2-4-11)6-18-8-13(15(21)22)16-17-18/h3-6,10,12,14H,2,7-9H2,1H3;1-4,8,10,12H,5-7H2,(H,21,22)
InChIKeyGPDDEIOEWNPBSO-UHFFFAOYSA-N
MW624.66 g/mol
LogP2.49
Rot. Bonds9

About ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid

ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 158323531) has the molecular formula C32H32N8O6 and a molecular weight of 624.66 g/mol. Its IUPAC name is ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID158323531
Molecular FormulaC32H32N8O6
Molecular Weight624.66 g/mol
Exact Mass624.24
IUPAC Nameethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1
InChIInChI=1S/C17H18N4O3.C15H14N4O3/c1-2-24-17(23)15-10-20(19-18-15)8-11-3-5-13(6-4-11)21-9-12-7-14(12)16(21)22;20-14-12-5-10(12)7-19(14)11-3-1-9(2-4-11)6-18-8-13(15(21)22)16-17-18/h3-6,10,12,14H,2,7-9H2,1H3;1-4,8,10,12H,5-7H2,(H,21,22)
InChIKeyGPDDEIOEWNPBSO-UHFFFAOYSA-N
XLogP2.49
TPSA165.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid (CID 158323531) is ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3=O)cc2)nn1.
What is the InChIKey of ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is GPDDEIOEWNPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3.C15H14N4O3/c1-2-24-17(23)15-10-20(19-18-15)8-11-3-5-13(6-4-11)21-9-12-7-14(12)16(21)22;20-14-12-5-10(12)7-19(14)11-3-1-9(2-4-11)6-18-8-13(15(21)22)16-17-18/h3-6,10,12,14H,2,7-9H2,1H3;1-4,8,10,12H,5-7H2,(H,21,22).
What are the key properties of ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid?
ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 624.66 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158323531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).