(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate

C13H20N2O7 — CID 89087526

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate
SMILESCOC(CO)C(CN)C(=O)C(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20N2O7/c1-7(12(19)8(5-14)9(6-16)21-2)13(20)22-15-10(17)3-4-11(15)18/h7-9,16H,3-6,14H2,1-2H3
InChIKeyOWMFMOSFAWXTRM-UHFFFAOYSA-N
MW316.31 g/mol
LogP-1.62
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate (PubChem CID 89087526) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate
PubChem CID89087526
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate
SMILESCOC(CO)C(CN)C(=O)C(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20N2O7/c1-7(12(19)8(5-14)9(6-16)21-2)13(20)22-15-10(17)3-4-11(15)18/h7-9,16H,3-6,14H2,1-2H3
InChIKeyOWMFMOSFAWXTRM-UHFFFAOYSA-N
XLogP-1.62
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate (CID 89087526) is (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate is COC(CO)C(CN)C(=O)C(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate?
The InChIKey is OWMFMOSFAWXTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-7(12(19)8(5-14)9(6-16)21-2)13(20)22-15-10(17)3-4-11(15)18/h7-9,16H,3-6,14H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate has a molecular weight of 316.31 g/mol, XLogP of -1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(aminomethyl)-6-hydroxy-5-methoxy-2-methyl-3-oxohexanoate is sourced from PubChem (CID 89087526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).