methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate

C16H19N3O5 — CID 95173523

IUPACmethyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCCC[C@H]2OC(=O)c2ccoc2C)nn1
InChIInChI=1S/C16H19N3O5/c1-10-11(7-8-23-10)15(20)24-14-6-4-3-5-13(14)19-9-12(17-18-19)16(21)22-2/h7-9,13-14H,3-6H2,1-2H3/t13-,14+/m0/s1
InChIKeyAXVDAPOPXXUWGM-UONOGXRCSA-N
MW333.34 g/mol
LogP2.31
Rot. Bonds4

About methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate

methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate (PubChem CID 95173523) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate
PubChem CID95173523
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCCC[C@H]2OC(=O)c2ccoc2C)nn1
InChIInChI=1S/C16H19N3O5/c1-10-11(7-8-23-10)15(20)24-14-6-4-3-5-13(14)19-9-12(17-18-19)16(21)22-2/h7-9,13-14H,3-6H2,1-2H3/t13-,14+/m0/s1
InChIKeyAXVDAPOPXXUWGM-UONOGXRCSA-N
XLogP2.31
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate (CID 95173523) is methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CCCC[C@H]2OC(=O)c2ccoc2C)nn1.
What is the InChIKey of methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The InChIKey is AXVDAPOPXXUWGM-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10-11(7-8-23-10)15(20)24-14-6-4-3-5-13(14)19-9-12(17-18-19)16(21)22-2/h7-9,13-14H,3-6H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 95173523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).