1-tert-butylperoxyethyl carbamate

C7H15NO4 — CID 175429288

IUPAC1-tert-butylperoxyethyl carbamate
SMILESCC(OOC(C)(C)C)OC(N)=O
InChIInChI=1S/C7H15NO4/c1-5(10-6(8)9)11-12-7(2,3)4/h5H,1-4H3,(H2,8,9)
InChIKeyZAGVDEATKSJQDJ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.17
Rot. Bonds3

About 1-tert-butylperoxyethyl carbamate

1-tert-butylperoxyethyl carbamate (PubChem CID 175429288) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-tert-butylperoxyethyl carbamate.

Molecular Properties

Compound Name1-tert-butylperoxyethyl carbamate
PubChem CID175429288
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name1-tert-butylperoxyethyl carbamate
SMILESCC(OOC(C)(C)C)OC(N)=O
InChIInChI=1S/C7H15NO4/c1-5(10-6(8)9)11-12-7(2,3)4/h5H,1-4H3,(H2,8,9)
InChIKeyZAGVDEATKSJQDJ-UHFFFAOYSA-N
XLogP1.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
CID 54222971
1-[1-(dimethylamino)ethoxy]ethyl carbamate
CID 22641132
azane;propan-2-yl carbamate
CID 172769477
propan-2-yl carbamate;2,2,2-trifluoroacetic acid
CID 172725530
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677
1-(2-methylpropoxy)ethyl carbamate
CID 21498365
1-(1-ethoxyethoxy)ethyl carbamate
CID 175609517
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
3-hydroxybutan-2-yl carbamate
CID 20700654
1-carbamoyloxyethanesulfonic acid
CID 174745548
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyethyl carbamate?
The IUPAC name of 1-tert-butylperoxyethyl carbamate (CID 175429288) is 1-tert-butylperoxyethyl carbamate.
What is the SMILES notation for 1-tert-butylperoxyethyl carbamate?
The canonical SMILES for 1-tert-butylperoxyethyl carbamate is CC(OOC(C)(C)C)OC(N)=O.
What is the InChIKey of 1-tert-butylperoxyethyl carbamate?
The InChIKey is ZAGVDEATKSJQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-5(10-6(8)9)11-12-7(2,3)4/h5H,1-4H3,(H2,8,9).
What are the key properties of 1-tert-butylperoxyethyl carbamate?
1-tert-butylperoxyethyl carbamate has a molecular weight of 177.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyethyl carbamate is sourced from PubChem (CID 175429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).