(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione

C18H17NO4 — CID 139260063

IUPAC(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
SMILESC=CCC1=C([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)C(=O)OC1
InChIInChI=1S/C18H17NO4/c1-2-6-13-11-23-18(22)16(13)14-9-15(20)19(17(14)21)10-12-7-4-3-5-8-12/h2-5,7-8,14H,1,6,9-11H2/t14-/m0/s1
InChIKeyLWLVOWIICFMHNS-AWEZNQCLSA-N
MW311.34 g/mol
LogP1.99
Rot. Bonds5

About (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione

(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione (PubChem CID 139260063) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
PubChem CID139260063
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
SMILESC=CCC1=C([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)C(=O)OC1
InChIInChI=1S/C18H17NO4/c1-2-6-13-11-23-18(22)16(13)14-9-15(20)19(17(14)21)10-12-7-4-3-5-8-12/h2-5,7-8,14H,1,6,9-11H2/t14-/m0/s1
InChIKeyLWLVOWIICFMHNS-AWEZNQCLSA-N
XLogP1.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

ethyl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259917
propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260057
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
Ethyl trans-3-benzyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylate
CID 11033026
ethyl 2-[(3S)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 54756621
ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
CID 139782004
Glutaric acid, monoamide, N-methyl-N-benzyl-, isohexyl ester
CID 91710850
Glutaric acid, monoamide, N-methyl-N-benzyl-, isobutyl ester
CID 91710865
Propanedioic acid, [2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-, diethyl ester
CID 12295540
3-Pyrrolidineacetic acid, 2-oxo-1-(phenylmethyl)-, methyl ester
CID 12295542
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione (CID 139260063) is (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione is C=CCC1=C([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)C(=O)OC1.
What is the InChIKey of (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione?
The InChIKey is LWLVOWIICFMHNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-6-13-11-23-18(22)16(13)14-9-15(20)19(17(14)21)10-12-7-4-3-5-8-12/h2-5,7-8,14H,1,6,9-11H2/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione has a molecular weight of 311.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139260063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).