tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate

C15H19NO4 — CID 10356140

IUPACtert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
SMILESC=C1c2ccccc2N(C(=O)OC(C)(C)C)C1(C)OO
InChIInChI=1S/C15H19NO4/c1-10-11-8-6-7-9-12(11)16(15(10,5)20-18)13(17)19-14(2,3)4/h6-9,18H,1H2,2-5H3
InChIKeySAPUUSMJIHAHGN-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate

tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate (PubChem CID 10356140) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
PubChem CID10356140
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate
SMILESC=C1c2ccccc2N(C(=O)OC(C)(C)C)C1(C)OO
InChIInChI=1S/C15H19NO4/c1-10-11-8-6-7-9-12(11)16(15(10,5)20-18)13(17)19-14(2,3)4/h6-9,18H,1H2,2-5H3
InChIKeySAPUUSMJIHAHGN-UHFFFAOYSA-N
XLogP3.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate (CID 10356140) is tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate is C=C1c2ccccc2N(C(=O)OC(C)(C)C)C1(C)OO.
What is the InChIKey of tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate?
The InChIKey is SAPUUSMJIHAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-11-8-6-7-9-12(11)16(15(10,5)20-18)13(17)19-14(2,3)4/h6-9,18H,1H2,2-5H3.
What are the key properties of tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate?
tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroperoxy-2-methyl-3-methylideneindole-1-carboxylate is sourced from PubChem (CID 10356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).