dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate

C17H26N4O7 — CID 16720365

IUPACdimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C17H26N4O7/c1-16(2,3)28-15(24)21-10(9-27-17(21,4)5)8-20-12(14(23)26-7)11(18-19-20)13(22)25-6/h10H,8-9H2,1-7H3/t10-/m1/s1
InChIKeyQGMHEEKNBPIPQP-SNVBAGLBSA-N
MW398.42 g/mol
LogP1.22
Rot. Bonds4

About dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 16720365) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate
PubChem CID16720365
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Namedimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C17H26N4O7/c1-16(2,3)28-15(24)21-10(9-27-17(21,4)5)8-20-12(14(23)26-7)11(18-19-20)13(22)25-6/h10H,8-9H2,1-7H3/t10-/m1/s1
InChIKeyQGMHEEKNBPIPQP-SNVBAGLBSA-N
XLogP1.22
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate (CID 16720365) is dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is QGMHEEKNBPIPQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-16(2,3)28-15(24)21-10(9-27-17(21,4)5)8-20-12(14(23)26-7)11(18-19-20)13(22)25-6/h10H,8-9H2,1-7H3/t10-/m1/s1.
What are the key properties of dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate?
dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 16720365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).