2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone

C12H17NO4 — CID 91053535

IUPAC2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(COOC1C=CCC=C1)N1CCC(O)C1
InChIInChI=1S/C12H17NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h2-5,10-11,14H,1,6-9H2
InChIKeyRMDYEGHVXIMWOG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.41
Rot. Bonds4

About 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 91053535) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID91053535
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(COOC1C=CCC=C1)N1CCC(O)C1
InChIInChI=1S/C12H17NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h2-5,10-11,14H,1,6-9H2
InChIKeyRMDYEGHVXIMWOG-UHFFFAOYSA-N
XLogP0.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
CID 167101196
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
CID 173206552
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
CID 111560893
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
2-cyclobutyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 103745565
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
CID 79030084

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 91053535) is 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone is O=C(COOC1C=CCC=C1)N1CCC(O)C1.
What is the InChIKey of 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is RMDYEGHVXIMWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h2-5,10-11,14H,1,6-9H2.
What are the key properties of 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 239.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 91053535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).