methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate

C12H21NO4 — CID 67476545

IUPACmethyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N1C[C@H](O)[C@H](C)C1=O
InChIInChI=1S/C12H21NO4/c1-7(2)5-9(12(16)17-4)13-6-10(14)8(3)11(13)15/h7-10,14H,5-6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyOPISWDMMZOYODN-AEJSXWLSSA-N
MW243.30 g/mol
LogP0.41
Rot. Bonds4

About methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate

methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate (PubChem CID 67476545) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
PubChem CID67476545
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N1C[C@H](O)[C@H](C)C1=O
InChIInChI=1S/C12H21NO4/c1-7(2)5-9(12(16)17-4)13-6-10(14)8(3)11(13)15/h7-10,14H,5-6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyOPISWDMMZOYODN-AEJSXWLSSA-N
XLogP0.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate (CID 67476545) is methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N1C[C@H](O)[C@H](C)C1=O.
What is the InChIKey of methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
The InChIKey is OPISWDMMZOYODN-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(2)5-9(12(16)17-4)13-6-10(14)8(3)11(13)15/h7-10,14H,5-6H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate?
methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate has a molecular weight of 243.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,4R)-4-hydroxy-3-methyl-2-oxopyrrolidin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 67476545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).