ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate

C18H23NO7 — CID 15021098

IUPACethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23NO7/c1-5-26-18(22)15(20)12-7-6-8-19(12)17(21)11-9-13(23-2)16(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyXIFCWOIXGGZWOM-LBPRGKRZSA-N
MW365.38 g/mol
LogP1.45
Rot. Bonds7

About ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate

ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate (PubChem CID 15021098) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
PubChem CID15021098
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Nameethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23NO7/c1-5-26-18(22)15(20)12-7-6-8-19(12)17(21)11-9-13(23-2)16(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyXIFCWOIXGGZWOM-LBPRGKRZSA-N
XLogP1.45
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54117354
ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 143081220
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045871
[2-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 119435295
ethyl 2-[1-[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 54160082
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate (CID 15021098) is ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate is CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate?
The InChIKey is XIFCWOIXGGZWOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23NO7/c1-5-26-18(22)15(20)12-7-6-8-19(12)17(21)11-9-13(23-2)16(25-4)14(10-11)24-3/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate?
ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate has a molecular weight of 365.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 15021098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).