methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate

C14H21N3O4S — CID 129432207

IUPACmethyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@H]2OC(=O)[C@H](C)SC)nn1
InChIInChI=1S/C14H21N3O4S/c1-9(22-3)13(18)21-12-7-5-4-6-11(12)17-8-10(15-16-17)14(19)20-2/h8-9,11-12H,4-7H2,1-3H3/t9-,11+,12+/m0/s1
InChIKeyMULSEXVRUDPKCF-MVWJERBFSA-N
MW327.41 g/mol
LogP1.84
Rot. Bonds5

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

methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate (PubChem CID 129432207) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate
PubChem CID129432207
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@H]2OC(=O)[C@H](C)SC)nn1
InChIInChI=1S/C14H21N3O4S/c1-9(22-3)13(18)21-12-7-5-4-6-11(12)17-8-10(15-16-17)14(19)20-2/h8-9,11-12H,4-7H2,1-3H3/t9-,11+,12+/m0/s1
InChIKeyMULSEXVRUDPKCF-MVWJERBFSA-N
XLogP1.84
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate (CID 129432207) is methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCCC[C@H]2OC(=O)[C@H](C)SC)nn1.
What is the InChIKey of methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate?
The InChIKey is MULSEXVRUDPKCF-MVWJERBFSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9(22-3)13(18)21-12-7-5-4-6-11(12)17-8-10(15-16-17)14(19)20-2/h8-9,11-12H,4-7H2,1-3H3/t9-,11+,12+/m0/s1.
What are the key properties of methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate?
methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R)-2-[(2S)-2-methylsulfanylpropanoyl]oxycyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 129432207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).