benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate

C16H19NO3 — CID 53380997

IUPACbenzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCc2ccccc2)(C(C)C)NC1=O
InChIInChI=1S/C16H19NO3/c1-11(2)16(9-12(3)14(18)17-16)15(19)20-10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyWRDNSYPOYQFDCX-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.20
Rot. Bonds4

About benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate

benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 53380997) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID53380997
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCc2ccccc2)(C(C)C)NC1=O
InChIInChI=1S/C16H19NO3/c1-11(2)16(9-12(3)14(18)17-16)15(19)20-10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyWRDNSYPOYQFDCX-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
Benzyl 5-oxoprolinate
CID 2381219
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, butyl ester
CID 91699746
1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, pentyl ester
CID 91699747
1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, heptyl ester
CID 91699748
1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, isohexyl ester
CID 91699750
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
CID 23630639
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate (CID 53380997) is benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate is C=C1CC(C(=O)OCc2ccccc2)(C(C)C)NC1=O.
What is the InChIKey of benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WRDNSYPOYQFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)16(9-12(3)14(18)17-16)15(19)20-10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate?
benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 53380997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).