dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate

C17H19NO7 — CID 15314815

IUPACdimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)CN1C(=O)[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO7/c1-23-11(19)9-18-14(10-7-5-4-6-8-10)12(16(21)24-2)13(15(18)20)17(22)25-3/h4-8,12-14H,9H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyJYNNSPZNPDIYTL-MELADBBJSA-N
MW349.34 g/mol
LogP0.32
Rot. Bonds5

About dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate

dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate (PubChem CID 15314815) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
PubChem CID15314815
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namedimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)CN1C(=O)[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO7/c1-23-11(19)9-18-14(10-7-5-4-6-8-10)12(16(21)24-2)13(15(18)20)17(22)25-3/h4-8,12-14H,9H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyJYNNSPZNPDIYTL-MELADBBJSA-N
XLogP0.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl 2-[(2R,3S)-3-methyl-2-(4-methylphenyl)-4-oxoazetidin-1-yl]acetate
CID 102308817
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
methyl 1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 73324817
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl 2-[3-benzyl-5-(2-methylpropyl)-2,4-dioxoimidazolidin-1-yl]acetate
CID 142133689
methyl (2S,3R)-3-hydroxy-1-(2-methoxy-2-oxoethyl)-6-oxo-3-phenylpiperidine-2-carboxylate
CID 15828687
methyl 2-[(2S,3S)-2-(furan-2-yl)-4-oxo-3-phenoxyazetidin-1-yl]acetate
CID 101189036
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate (CID 15314815) is dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate is COC(=O)CN1C(=O)[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is JYNNSPZNPDIYTL-MELADBBJSA-N. The full InChI is InChI=1S/C17H19NO7/c1-23-11(19)9-18-14(10-7-5-4-6-8-10)12(16(21)24-2)13(15(18)20)17(22)25-3/h4-8,12-14H,9H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate?
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 349.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 15314815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).