ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate

C17H19NO5 — CID 672577

IUPACethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H]([C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C17H19NO5/c1-2-22-17(21)11-5-7-12(8-6-11)18-15(19)10-13(16(18)20)14-4-3-9-23-14/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyBZEORAMVBCWAQJ-KBPBESRZSA-N
MW317.34 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate (PubChem CID 672577) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
PubChem CID672577
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H]([C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C17H19NO5/c1-2-22-17(21)11-5-7-12(8-6-11)18-15(19)10-13(16(18)20)14-4-3-9-23-14/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyBZEORAMVBCWAQJ-KBPBESRZSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7459837
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate (CID 672577) is ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H]([C@@H]3CCCO3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is BZEORAMVBCWAQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-22-17(21)11-5-7-12(8-6-11)18-15(19)10-13(16(18)20)14-4-3-9-23-14/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 317.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 672577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).