ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate

C18H21NO5 — CID 54064110

IUPACethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C(=O)C1CCCN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H21NO5/c1-2-24-18(23)17(22)14-9-6-12-19(14)16(21)11-10-15(20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyMBTCVXQBLMPLCM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate

ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate (PubChem CID 54064110) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
PubChem CID54064110
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C(=O)C1CCCN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H21NO5/c1-2-24-18(23)17(22)14-9-6-12-19(14)16(21)11-10-15(20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyMBTCVXQBLMPLCM-UHFFFAOYSA-N
XLogP1.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 54160082
ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110305940
ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54117354
ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660944
2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660983
1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
CID 110607653
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
CID 15021098
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90564019
ethyl 3-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 10496803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate (CID 54064110) is ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate is CCOC(=O)C(=O)C1CCCN1C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate?
The InChIKey is MBTCVXQBLMPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-24-18(23)17(22)14-9-6-12-19(14)16(21)11-10-15(20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate?
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate has a molecular weight of 331.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 54064110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).