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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Related Compounds

1-(2-ethoxy-2-methyl-3-methylideneindol-1-yl)ethanone
CID 10900477
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
tert-butyl 2,2,4-tris(methylamino)quinoline-1-carboxylate
CID 174377153
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
CID 70106836
1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
CID 175207845
tert-butyl 4-[(1-benzoyl-2,2-dimethylquinolin-4-yl)methyl]piperazine-1-carboxylate
CID 122714304
tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate
CID 56642341
tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate
CID 23433529
tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
CID 138963331
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
CID 158181918

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).