1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one

C20H27NO2 — CID 146616344

IUPAC1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCOCC1(CC=C)CCCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C20H27NO2/c1-4-12-20(16-23-15-5-2)13-9-14-21(19(20)22)17(3)18-10-7-6-8-11-18/h4-8,10-11,17H,1-2,9,12-16H2,3H3/t17-,20?/m1/s1
InChIKeyVAZGBMCRYGRIBJ-DIAVIDTQSA-N
MW313.44 g/mol
LogP4.14
Rot. Bonds8

About 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one

1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one (PubChem CID 146616344) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one
PubChem CID146616344
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCOCC1(CC=C)CCCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C20H27NO2/c1-4-12-20(16-23-15-5-2)13-9-14-21(19(20)22)17(3)18-10-7-6-8-11-18/h4-8,10-11,17H,1-2,9,12-16H2,3H3/t17-,20?/m1/s1
InChIKeyVAZGBMCRYGRIBJ-DIAVIDTQSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]-4-prop-2-enylpyrrolidin-2-one
CID 67490961
3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741224
1-benzyl-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 73013443
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
(3S)-3-benzyl-3-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-one
CID 16723841
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779
(3R)-3-(6-chloro-2-methoxy-3-pyridinyl)-3-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 121410440
(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide
CID 10565652
6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 67019714
9-(1-phenylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957690
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one (CID 146616344) is 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one is C=CCOCC1(CC=C)CCCN([C@H](C)c2ccccc2)C1=O.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is VAZGBMCRYGRIBJ-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-12-20(16-23-15-5-2)13-9-14-21(19(20)22)17(3)18-10-7-6-8-11-18/h4-8,10-11,17H,1-2,9,12-16H2,3H3/t17-,20?/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one?
1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 313.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-3-(prop-2-enoxymethyl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 146616344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).