dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate

C21H25NO8 — CID 25053736

IUPACdimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CCOC(C)=O)C(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H25NO8/c1-13-17(10-11-30-14(2)23)18(24)22(12-15-6-8-16(27-3)9-7-15)21(13,19(25)28-4)20(26)29-5/h6-9,17H,1,10-12H2,2-5H3/t17-/m1/s1
InChIKeyAJXKTBQPKPBJEA-QGZVFWFLSA-N
MW419.43 g/mol
LogP1.25
Rot. Bonds8

About dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate

dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 25053736) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID25053736
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Namedimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CCOC(C)=O)C(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H25NO8/c1-13-17(10-11-30-14(2)23)18(24)22(12-15-6-8-16(27-3)9-7-15)21(13,19(25)28-4)20(26)29-5/h6-9,17H,1,10-12H2,2-5H3/t17-/m1/s1
InChIKeyAJXKTBQPKPBJEA-QGZVFWFLSA-N
XLogP1.25
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
Ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
CID 56673766
methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
CID 56683740
[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
CID 11705378
Ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943622
Ethyl 1-(4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49789591
(2S*,4S*,5R*)-2-ethyl-4-{[ethyl(2-hydroxyethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56741503
(2S*,4S*,5R*)-2-ethyl-4-{[(3-hydroxypropyl)(methyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56741950
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56744119
(2S,4S,5R)-2-ethyl-4-[2-methoxyethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56745495
methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11177767

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate (CID 25053736) is dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate is C=C1[C@@H](CCOC(C)=O)C(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is AJXKTBQPKPBJEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO8/c1-13-17(10-11-30-14(2)23)18(24)22(12-15-6-8-16(27-3)9-7-15)21(13,19(25)28-4)20(26)29-5/h6-9,17H,1,10-12H2,2-5H3/t17-/m1/s1.
What are the key properties of dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate?
dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 419.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 25053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).