3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid

C9H16N2O4 — CID 103157501

IUPAC3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCOC(CC(=O)O)CN1CCCNC1=O
InChIInChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyYEJQWGVONUQTNB-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.11
Rot. Bonds5

About 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid

3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid (PubChem CID 103157501) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
PubChem CID103157501
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCOC(CC(=O)O)CN1CCCNC1=O
InChIInChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyYEJQWGVONUQTNB-UHFFFAOYSA-N
XLogP-0.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The IUPAC name of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid (CID 103157501) is 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid is COC(CC(=O)O)CN1CCCNC1=O.
What is the InChIKey of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The InChIKey is YEJQWGVONUQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-15-7(5-8(12)13)6-11-4-2-3-10-9(11)14/h7H,2-6H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxo-1,3-diazinan-1-yl)butanoic acid is sourced from PubChem (CID 103157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).