[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate

C19H21NO5 — CID 138967029

IUPAC[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate
SMILESC=C1CC(COC(=O)c2ccccc2)(CC(=C)C(=O)OCC)NC1=O
InChIInChI=1S/C19H21NO5/c1-4-24-17(22)14(3)11-19(10-13(2)16(21)20-19)12-25-18(23)15-8-6-5-7-9-15/h5-9H,2-4,10-12H2,1H3,(H,20,21)
InChIKeyDOEURYJSSKDGAS-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.17
Rot. Bonds7

About [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate

[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate (PubChem CID 138967029) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate
PubChem CID138967029
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate
SMILESC=C1CC(COC(=O)c2ccccc2)(CC(=C)C(=O)OCC)NC1=O
InChIInChI=1S/C19H21NO5/c1-4-24-17(22)14(3)11-19(10-13(2)16(21)20-19)12-25-18(23)15-8-6-5-7-9-15/h5-9H,2-4,10-12H2,1H3,(H,20,21)
InChIKeyDOEURYJSSKDGAS-UHFFFAOYSA-N
XLogP2.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Propanol, 2-methyl-2-(pentylamino)-, benzoate (ester), hydrochloride
CID 3064375
2-(tert-Butylamino)-2-oxoethyl benzoate
CID 2516894
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] benzoate
CID 12066045
[1-(Tert-butylamino)-1-oxooctan-2-yl] benzoate
CID 86250122
L-Prolinbenzylester
CID 13373227
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
2-(Benzoylamino)-2-methylpropyl benzoate
CID 10590100
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
Benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53380997
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
[(4S)-2-oxo-4-prop-2-enyl-1,3-oxazolidin-4-yl]methyl benzoate
CID 72708149
Benzyl 4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 101786264

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate (CID 138967029) is [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate is C=C1CC(COC(=O)c2ccccc2)(CC(=C)C(=O)OCC)NC1=O.
What is the InChIKey of [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate?
The InChIKey is DOEURYJSSKDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-24-17(22)14(3)11-19(10-13(2)16(21)20-19)12-25-18(23)15-8-6-5-7-9-15/h5-9H,2-4,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate?
[2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylprop-2-enyl)-4-methylidene-5-oxopyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 138967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).