methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

C21H29NO7 — CID 134940402

IUPACmethyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(COC(=O)C(C)(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO7/c1-13-16(23)21(19(26)28-6,12-29-18(25)20(2,3)4)22(17(13)24)11-14-7-9-15(27-5)10-8-14/h7-10,13,16,23H,11-12H2,1-6H3/t13-,16+,21-/m1/s1
InChIKeyFKVMSNXMVGXCAO-ZQWRNJAYSA-N
MW407.46 g/mol
LogP1.54
Rot. Bonds6

About methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 134940402) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID134940402
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Namemethyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(COC(=O)C(C)(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO7/c1-13-16(23)21(19(26)28-6,12-29-18(25)20(2,3)4)22(17(13)24)11-14-7-9-15(27-5)10-8-14/h7-10,13,16,23H,11-12H2,1-6H3/t13-,16+,21-/m1/s1
InChIKeyFKVMSNXMVGXCAO-ZQWRNJAYSA-N
XLogP1.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
1-(4-Isobutoxy-benzoyl)-pyrrolidine-2-carboxylic acid
CID 3143065
1-{[4-(3-Methylbutoxy)phenyl]carbonyl}proline
CID 3102735
3-[(4-Methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5307489
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
(2S)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10800610
[(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-(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-{[[2-(dimethylamino)ethyl](methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56743215
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56744119

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 134940402) is methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1(COC(=O)C(C)(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FKVMSNXMVGXCAO-ZQWRNJAYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-13-16(23)21(19(26)28-6,12-29-18(25)20(2,3)4)22(17(13)24)11-14-7-9-15(27-5)10-8-14/h7-10,13,16,23H,11-12H2,1-6H3/t13-,16+,21-/m1/s1.
What are the key properties of methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 134940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).