tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate

C16H25NO4 — CID 20674580

IUPACtert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(CCOO)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-12(17-15(18)21-16(2,3)4)11-14-7-5-13(6-8-14)9-10-20-19/h5-8,12,19H,9-11H2,1-4H3,(H,17,18)
InChIKeyWULIADJCBYJIHU-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate (PubChem CID 20674580) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
PubChem CID20674580
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(CCOO)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-12(17-15(18)21-16(2,3)4)11-14-7-5-13(6-8-14)9-10-20-19/h5-8,12,19H,9-11H2,1-4H3,(H,17,18)
InChIKeyWULIADJCBYJIHU-UHFFFAOYSA-N
XLogP3.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
CID 20674576
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate
CID 21338895
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate (CID 20674580) is tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate is CC(Cc1ccc(CCOO)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is WULIADJCBYJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12(17-15(18)21-16(2,3)4)11-14-7-5-13(6-8-14)9-10-20-19/h5-8,12,19H,9-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 20674580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).