(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one

C10H17NO3 — CID 102062986

IUPAC(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)N1CCCC1)OO
InChIInChI=1S/C10H17NO3/c1-10(2,14-13)6-5-9(12)11-7-3-4-8-11/h5-6,13H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyNMHNDTHZKBHDRP-AATRIKPKSA-N
MW199.25 g/mol
LogP1.43
Rot. Bonds3

About (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one

(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one (PubChem CID 102062986) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one
PubChem CID102062986
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)N1CCCC1)OO
InChIInChI=1S/C10H17NO3/c1-10(2,14-13)6-5-9(12)11-7-3-4-8-11/h5-6,13H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyNMHNDTHZKBHDRP-AATRIKPKSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione
CID 23661148
(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 127126191
5-Hydroxy-5-methyl-1-(3-methylbutyl)pyrrol-2-one
CID 154691415

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one (CID 102062986) is (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one is CC(C)(/C=C/C(=O)N1CCCC1)OO.
What is the InChIKey of (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The InChIKey is NMHNDTHZKBHDRP-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,14-13)6-5-9(12)11-7-3-4-8-11/h5-6,13H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one?
(E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroperoxy-4-methyl-1-pyrrolidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 102062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).