methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

C13H15NO4 — CID 74066079

IUPACmethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)C(=O)C1O
InChIInChI=1S/C13H15NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3
InChIKeyPMSIFHYLTJEGQK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.18
Rot. Bonds3

About methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (PubChem CID 74066079) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
PubChem CID74066079
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)C(=O)C1O
InChIInChI=1S/C13H15NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3
InChIKeyPMSIFHYLTJEGQK-UHFFFAOYSA-N
XLogP0.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
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methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
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methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
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methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
3-acetyl-1-benzylazetidin-2-one
CID 13222627
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
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(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
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trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
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CID 134346997

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (CID 74066079) is methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)C(=O)C1O.
What is the InChIKey of methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PMSIFHYLTJEGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3.
What are the key properties of methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 74066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).