tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate

C19H25N4O6- — CID 163173702

IUPACtert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)nnn1-c1ccc(N([O-])O)cc1
InChIInChI=1S/C19H25N4O6/c1-18(2,3)28-15(24)11-14-16(17(25)29-19(4,5)6)20-21-22(14)12-7-9-13(10-8-12)23(26)27/h7-10,26H,11H2,1-6H3/q-1
InChIKeyWOYVNKUUCQRLDJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate

tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 163173702) has the molecular formula C19H25N4O6- and a molecular weight of 405.43 g/mol. Its IUPAC name is tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
PubChem CID163173702
Molecular FormulaC19H25N4O6-
Molecular Weight405.43 g/mol
Exact Mass405.18
IUPAC Nametert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)nnn1-c1ccc(N([O-])O)cc1
InChIInChI=1S/C19H25N4O6/c1-18(2,3)28-15(24)11-14-16(17(25)29-19(4,5)6)20-21-22(14)12-7-9-13(10-8-12)23(26)27/h7-10,26H,11H2,1-6H3/q-1
InChIKeyWOYVNKUUCQRLDJ-UHFFFAOYSA-N
XLogP2.80
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate (CID 163173702) is tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate is CC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)nnn1-c1ccc(N([O-])O)cc1.
What is the InChIKey of tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is WOYVNKUUCQRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O6/c1-18(2,3)28-15(24)11-14-16(17(25)29-19(4,5)6)20-21-22(14)12-7-9-13(10-8-12)23(26)27/h7-10,26H,11H2,1-6H3/q-1.
What are the key properties of tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 163173702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).