tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate

C21H29N3O6 — CID 10716955

IUPACtert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
SMILESCc1nn(CC(OC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-14-22-23(17(25)24(14)18(26)29-20(2,3)4)13-16(15-11-9-8-10-12-15)28-19(27)30-21(5,6)7/h8-12,16H,13H2,1-7H3
InChIKeyKCWAKKTUPGATNR-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate

tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate (PubChem CID 10716955) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
PubChem CID10716955
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
SMILESCc1nn(CC(OC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-14-22-23(17(25)24(14)18(26)29-20(2,3)4)13-16(15-11-9-8-10-12-15)28-19(27)30-21(5,6)7/h8-12,16H,13H2,1-7H3
InChIKeyKCWAKKTUPGATNR-UHFFFAOYSA-N
XLogP3.83
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate (CID 10716955) is tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate is Cc1nn(CC(OC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate?
The InChIKey is KCWAKKTUPGATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-14-22-23(17(25)24(14)18(26)29-20(2,3)4)13-16(15-11-9-8-10-12-15)28-19(27)30-21(5,6)7/h8-12,16H,13H2,1-7H3.
What are the key properties of tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate?
tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 10716955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).