3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

C17H25NO3 — CID 89166679

IUPAC3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCCC1C(=O)N([C@H](C)c2ccccc2)CC1(C)COOC
InChIInChI=1S/C17H25NO3/c1-5-15-16(19)18(11-17(15,3)12-21-20-4)13(2)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3/t13-,15?,17?/m1/s1
InChIKeyMQKNTVJIBGFKKV-BZOOQXSSSA-N
MW291.39 g/mol
LogP3.20
Rot. Bonds6

About 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 89166679) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
PubChem CID89166679
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCCC1C(=O)N([C@H](C)c2ccccc2)CC1(C)COOC
InChIInChI=1S/C17H25NO3/c1-5-15-16(19)18(11-17(15,3)12-21-20-4)13(2)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3/t13-,15?,17?/m1/s1
InChIKeyMQKNTVJIBGFKKV-BZOOQXSSSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
(4R)-3-diethoxyphosphoryl-4-methyl-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 102522932
(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 67490858
(4R)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]-4-prop-2-enylpyrrolidin-2-one
CID 67490961
(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
CID 87729537
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 58018150
(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 143715102
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
(4E)-4-hydroxyimino-3,3-dimethyl-1-(1-phenylethyl)pyrrolidin-2-one
CID 19354256
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10024437

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (CID 89166679) is 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is CCC1C(=O)N([C@H](C)c2ccccc2)CC1(C)COOC.
What is the InChIKey of 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is MQKNTVJIBGFKKV-BZOOQXSSSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-15-16(19)18(11-17(15,3)12-21-20-4)13(2)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3/t13-,15?,17?/m1/s1.
What are the key properties of 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 291.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 89166679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).