methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate

C21H21NO5 — CID 135004645

IUPACmethyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@H](c2ccccc2)[C@@](O)(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO5/c1-27-17(23)12-13-22-19(24)18(16-10-6-3-7-11-16)21(26,20(22)25)14-15-8-4-2-5-9-15/h2-11,18,26H,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyWRAJPJJGMADSIW-RXVVDRJESA-N
MW367.40 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate

methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate (PubChem CID 135004645) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate
PubChem CID135004645
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@H](c2ccccc2)[C@@](O)(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO5/c1-27-17(23)12-13-22-19(24)18(16-10-6-3-7-11-16)21(26,20(22)25)14-15-8-4-2-5-9-15/h2-11,18,26H,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyWRAJPJJGMADSIW-RXVVDRJESA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate 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-hydroxycyclohexyl)-2-phenyl-N,N-dipropylacetamide
CID 236254
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 3735253
(3R,4R)-1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 24850525
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 44607703
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid
CID 70709672
1-(2-Benzyl-4-oxo-3-phenyl-2-oxetanyl)-2-pyrrolidinone
CID 366013
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,2-diphenylacetate
CID 2109625
(S)-tert-butyl 4-((S)-4-benzyl-2-oxooxazolidin-3-yl)-4-oxo-3-phenylbutanoate
CID 10597644
1-Benzyl-4-(4-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
CID 69341611
(4R)-4-benzyl-3-[(2S)-2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 156875864

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate (CID 135004645) is methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate is COC(=O)CCN1C(=O)[C@H](c2ccccc2)[C@@](O)(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate?
The InChIKey is WRAJPJJGMADSIW-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21NO5/c1-27-17(23)12-13-22-19(24)18(16-10-6-3-7-11-16)21(26,20(22)25)14-15-8-4-2-5-9-15/h2-11,18,26H,12-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate?
methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate has a molecular weight of 367.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 135004645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).