methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C17H21NO5 — CID 11088469

IUPACmethyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H21NO5/c1-11(12-7-5-4-6-8-12)18-10-13(9-14(19)22-2)15(16(18)20)17(21)23-3/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyZYUJDXSDYSONGD-CORIIIEPSA-N
MW319.36 g/mol
LogP1.56
Rot. Bonds5

About methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 11088469) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID11088469
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H21NO5/c1-11(12-7-5-4-6-8-12)18-10-13(9-14(19)22-2)15(16(18)20)17(21)23-3/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyZYUJDXSDYSONGD-CORIIIEPSA-N
XLogP1.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
methyl 5-(2-methoxy-2-oxoethyl)-2-oxo-3-(1-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474853
(2R)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylic acid
CID 142671782
trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 138974787
tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
CID 18762932
methyl 2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]acetate
CID 108875961
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate
CID 102165692
methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 10971596
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409
3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
CID 143715115

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 11088469) is methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is COC(=O)C[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is ZYUJDXSDYSONGD-CORIIIEPSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(12-7-5-4-6-8-12)18-10-13(9-14(19)22-2)15(16(18)20)17(21)23-3/h4-8,11,13,15H,9-10H2,1-3H3/t11-,13-,15+/m0/s1.
What are the key properties of methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 11088469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).