tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate

C18H25NO5 — CID 19261414

IUPACtert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-11-8-9-13(12(10-11)15(21)23-17(2,3)4)19-14(20)16(22)24-18(5,6)7/h8-10H,1-7H3,(H,19,20)
InChIKeySPAHIHBTHXJCGS-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate

tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate (PubChem CID 19261414) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
PubChem CID19261414
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-11-8-9-13(12(10-11)15(21)23-17(2,3)4)19-14(20)16(22)24-18(5,6)7/h8-10H,1-7H3,(H,19,20)
InChIKeySPAHIHBTHXJCGS-UHFFFAOYSA-N
XLogP3.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(2,5-dimethylphenyl)carbamate
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tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
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ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
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tert-butyl N-(2-formyl-4-methylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate?
The IUPAC name of tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate (CID 19261414) is tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate is Cc1ccc(NC(=O)C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate?
The InChIKey is SPAHIHBTHXJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-8-9-13(12(10-11)15(21)23-17(2,3)4)19-14(20)16(22)24-18(5,6)7/h8-10H,1-7H3,(H,19,20).
What are the key properties of tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate?
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 19261414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).