1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate

C15H15NO6 — CID 54717758

IUPAC1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H15NO6/c1-9-12(17)11(14(19)21-2)13(18)16(9)15(20)22-8-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1
InChIKeyVLUIKRCIEFAEEE-VIFPVBQESA-N
MW305.29 g/mol
LogP1.54
Rot. Bonds3

About 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate (PubChem CID 54717758) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
PubChem CID54717758
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H15NO6/c1-9-12(17)11(14(19)21-2)13(18)16(9)15(20)22-8-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1
InChIKeyVLUIKRCIEFAEEE-VIFPVBQESA-N
XLogP1.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 11196673
1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
CID 102228281
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CID 10594314
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
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CID 59142733
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate (CID 54717758) is 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate is COC(=O)C1=C(O)[C@H](C)N(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The InChIKey is VLUIKRCIEFAEEE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15NO6/c1-9-12(17)11(14(19)21-2)13(18)16(9)15(20)22-8-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 54717758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).