methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate

C13H13NO5 — CID 10611558

IUPACmethyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H13NO5/c1-18-13(17)9-7-10(11(15)14-9)19-12(16)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyYMIZSIALHFZRPS-UWVGGRQHSA-N
MW263.25 g/mol
LogP0.27
Rot. Bonds3

About methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate

methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate (PubChem CID 10611558) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
PubChem CID10611558
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H13NO5/c1-18-13(17)9-7-10(11(15)14-9)19-12(16)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyYMIZSIALHFZRPS-UWVGGRQHSA-N
XLogP0.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
methyl 4-(9H-fluoren-2-yloxy)-5-oxopyrrolidine-2-carboxylate
CID 22107118
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-2-carboxylate
CID 70955726
[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate
CID 10046407
(2-oxocycloheptyl) benzoate
CID 12723134
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
(4-methoxycyclohexyl) benzoate
CID 101493670
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate (CID 10611558) is methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YMIZSIALHFZRPS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H13NO5/c1-18-13(17)9-7-10(11(15)14-9)19-12(16)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10611558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).