4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid

C11H20N2O5 — CID 61023318

IUPAC4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCC1COCCO1
InChIInChI=1S/C11H20N2O5/c1-13(4-2-3-10(14)15)11(16)12-7-9-8-17-5-6-18-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyVLIHTDIUIBLFIZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.09
Rot. Bonds6

About 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid

4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid (PubChem CID 61023318) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid
PubChem CID61023318
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCC1COCCO1
InChIInChI=1S/C11H20N2O5/c1-13(4-2-3-10(14)15)11(16)12-7-9-8-17-5-6-18-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyVLIHTDIUIBLFIZ-UHFFFAOYSA-N
XLogP-0.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid (CID 61023318) is 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)NCC1COCCO1.
What is the InChIKey of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid?
The InChIKey is VLIHTDIUIBLFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-13(4-2-3-10(14)15)11(16)12-7-9-8-17-5-6-18-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid?
4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 61023318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).