ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

C17H17NO4 — CID 139259913

IUPACethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO4/c1-2-22-17(21)13-9-8-12-14(13)16(20)18(15(12)19)10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10H2,1H3/t12-,14-/m0/s1
InChIKeyWGIFSVPUQMVANF-JSGCOSHPSA-N
MW299.33 g/mol
LogP1.68
Rot. Bonds4

About ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (PubChem CID 139259913) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
PubChem CID139259913
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO4/c1-2-22-17(21)13-9-8-12-14(13)16(20)18(15(12)19)10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10H2,1H3/t12-,14-/m0/s1
InChIKeyWGIFSVPUQMVANF-JSGCOSHPSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
ethyl 2-[(3S)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 54756621
Ethyl 1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-8-carboxylate
CID 11165607
Propanedioic acid, [2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-, diethyl ester
CID 12295540
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175
methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
CID 56849771
3-(3-Acetyl-2-oxotetrahydrofuran-3-yl)-1-benzylpyrrolidine-2,5-dione
CID 73234911
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
CID 101401508

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (CID 139259913) is ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is CCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The InChIKey is WGIFSVPUQMVANF-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-22-17(21)13-9-8-12-14(13)16(20)18(15(12)19)10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10H2,1H3/t12-,14-/m0/s1.
What are the key properties of ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is sourced from PubChem (CID 139259913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).