2-[dimethylamino(oxan-4-yl)methyl]butanoic acid

C12H23NO3 — CID 116913140

IUPAC2-[dimethylamino(oxan-4-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(C1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-4-10(12(14)15)11(13(2)3)9-5-7-16-8-6-9/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyHBVAUZSXUBUPCD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.45
Rot. Bonds5

About 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid

2-[dimethylamino(oxan-4-yl)methyl]butanoic acid (PubChem CID 116913140) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[dimethylamino(oxan-4-yl)methyl]butanoic acid
PubChem CID116913140
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[dimethylamino(oxan-4-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(C1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-4-10(12(14)15)11(13(2)3)9-5-7-16-8-6-9/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyHBVAUZSXUBUPCD-UHFFFAOYSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid?
The IUPAC name of 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid (CID 116913140) is 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid?
The canonical SMILES for 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid is CCC(C(=O)O)C(C1CCOCC1)N(C)C.
What is the InChIKey of 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid?
The InChIKey is HBVAUZSXUBUPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-10(12(14)15)11(13(2)3)9-5-7-16-8-6-9/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid?
2-[dimethylamino(oxan-4-yl)methyl]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(oxan-4-yl)methyl]butanoic acid is sourced from PubChem (CID 116913140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).