dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate

C14H19NO5 — CID 135040675

IUPACdimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
SMILESC=CCC1N(CC=C)C(=O)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-5-7-10-14(12(17)19-3,13(18)20-4)9-11(16)15(10)8-6-2/h5-6,10H,1-2,7-9H2,3-4H3
InChIKeyOTOUDNATNBIPFT-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.68
Rot. Bonds6

About dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate

dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate (PubChem CID 135040675) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
PubChem CID135040675
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namedimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
SMILESC=CCC1N(CC=C)C(=O)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19NO5/c1-5-7-10-14(12(17)19-3,13(18)20-4)9-11(16)15(10)8-6-2/h5-6,10H,1-2,7-9H2,3-4H3
InChIKeyOTOUDNATNBIPFT-UHFFFAOYSA-N
XLogP0.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-ethoxy-5-oxo-1-prop-2-enylpyrrolidine-3,3-dicarboxylate
CID 135019100
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
CID 53362337
methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163446340
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate
CID 11186853
trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 72734928
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
trimethyl (2S,3S,4S,5R)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methyl-1-prop-2-enoylpyrrolidine-2,3,4-tricarboxylate
CID 12966700
methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate (CID 135040675) is dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate is C=CCC1N(CC=C)C(=O)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate?
The InChIKey is OTOUDNATNBIPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-7-10-14(12(17)19-3,13(18)20-4)9-11(16)15(10)8-6-2/h5-6,10H,1-2,7-9H2,3-4H3.
What are the key properties of dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate?
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 135040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).