3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one

C11H20N2O3 — CID 54492613

IUPAC3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one
SMILESCOOCC(C)(C)N1C=CCCC(N)C1=O
InChIInChI=1S/C11H20N2O3/c1-11(2,8-16-15-3)13-7-5-4-6-9(12)10(13)14/h5,7,9H,4,6,8,12H2,1-3H3
InChIKeyXWUNXOKFHVFMRN-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.81
Rot. Bonds4

About 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one

3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one (PubChem CID 54492613) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one
PubChem CID54492613
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one
SMILESCOOCC(C)(C)N1C=CCCC(N)C1=O
InChIInChI=1S/C11H20N2O3/c1-11(2,8-16-15-3)13-7-5-4-6-9(12)10(13)14/h5,7,9H,4,6,8,12H2,1-3H3
InChIKeyXWUNXOKFHVFMRN-UHFFFAOYSA-N
XLogP0.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.81
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

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3-amino-1-methylpyrrolidin-2-one;hydrochloride
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tert-butyl N-[(3S)-3-amino-2-oxopyrrolidin-1-yl]carbamate
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tert-butyl N-[2-(3-amino-2-oxopyrrolidin-1-yl)ethyl]carbamate
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tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
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CID 123342371
3-amino-1-phosphanylpyrrolidin-2-one
CID 20645460

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one (CID 54492613) is 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one is COOCC(C)(C)N1C=CCCC(N)C1=O.
What is the InChIKey of 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one?
The InChIKey is XWUNXOKFHVFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,8-16-15-3)13-7-5-4-6-9(12)10(13)14/h5,7,9H,4,6,8,12H2,1-3H3.
What are the key properties of 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one?
3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methyl-1-methylperoxypropan-2-yl)-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 54492613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).