1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid

C12H19NO5 — CID 69074709

IUPAC1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H](CC(C)C)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C12H19NO5/c1-7(2)6-9(12(17)18-3)13-5-4-8(10(13)14)11(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyWGRFFSTYYOCKEH-GKAPJAKFSA-N
MW257.29 g/mol
LogP0.51
Rot. Bonds5

About 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid

1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 69074709) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID69074709
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H](CC(C)C)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C12H19NO5/c1-7(2)6-9(12(17)18-3)13-5-4-8(10(13)14)11(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyWGRFFSTYYOCKEH-GKAPJAKFSA-N
XLogP0.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid (CID 69074709) is 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid is COC(=O)[C@H](CC(C)C)N1CCC(C(=O)O)C1=O.
What is the InChIKey of 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WGRFFSTYYOCKEH-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7(2)6-9(12(17)18-3)13-5-4-8(10(13)14)11(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid?
1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69074709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).