methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate

C17H19NO7 — CID 98056170

IUPACmethyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1[C@H](C(=O)OC)C(=O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H19NO7/c1-23-11-6-4-10(5-7-11)9-18-12(8-13(19)24-2)14(17(22)25-3)15(20)16(18)21/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyGMQVWZHGNZUBTJ-JSGCOSHPSA-N
MW349.34 g/mol
LogP0.33
Rot. Bonds6

About methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate

methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 98056170) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID98056170
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1[C@H](C(=O)OC)C(=O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H19NO7/c1-23-11-6-4-10(5-7-11)9-18-12(8-13(19)24-2)14(17(22)25-3)15(20)16(18)21/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyGMQVWZHGNZUBTJ-JSGCOSHPSA-N
XLogP0.33
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
CID 159731905
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
CID 164871257
methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate
CID 100975932
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
CID 164594921

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate (CID 98056170) is methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate is COC(=O)C[C@H]1[C@H](C(=O)OC)C(=O)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is GMQVWZHGNZUBTJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H19NO7/c1-23-11-6-4-10(5-7-11)9-18-12(8-13(19)24-2)14(17(22)25-3)15(20)16(18)21/h4-7,12,14H,8-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98056170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).