methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate

C13H13NO4 — CID 10911857

IUPACmethyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-7-8-11(15)14(10)12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyWWDDDPTUVCDWDI-JTQLQIEISA-N
MW247.25 g/mol
LogP0.99
Rot. Bonds2

About methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 10911857) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate
PubChem CID10911857
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-7-8-11(15)14(10)12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyWWDDDPTUVCDWDI-JTQLQIEISA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Phthaloyl-DL-glutamic anhydride
CID 92193
Methyl 2-phthalimidoacetate
CID 277790
1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
Methyl 5-(1,3-dioxoisoindolin-2-yl)-4-oxopentanoate
CID 358944
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
Methyl (3-oxo-1,2-benzoselenazol-2(3H)-yl)acetate
CID 25112139
(S)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 10900113
N-Phthaloylalanine methyl ester
CID 599930
methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
CID 10684430
methyl (2S)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 10782348
(R)-1-[3-((S)-2-Cyclopentanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44360018
(R)-1-{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidine-2-carboxylic acid methyl ester
CID 44360053

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate (CID 10911857) is methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is WWDDDPTUVCDWDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-13(17)10-7-8-11(15)14(10)12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10911857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).