2-[4-(dimethylamino)oxan-3-yl]acetic acid

C9H17NO3 — CID 82405449

IUPAC2-[4-(dimethylamino)oxan-3-yl]acetic acid
SMILESCN(C)C1CCOCC1CC(=O)O
InChIInChI=1S/C9H17NO3/c1-10(2)8-3-4-13-6-7(8)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPXJYPZLLUJANNV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.43
Rot. Bonds3

About 2-[4-(dimethylamino)oxan-3-yl]acetic acid

2-[4-(dimethylamino)oxan-3-yl]acetic acid (PubChem CID 82405449) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[4-(dimethylamino)oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)oxan-3-yl]acetic acid
PubChem CID82405449
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[4-(dimethylamino)oxan-3-yl]acetic acid
SMILESCN(C)C1CCOCC1CC(=O)O
InChIInChI=1S/C9H17NO3/c1-10(2)8-3-4-13-6-7(8)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPXJYPZLLUJANNV-UHFFFAOYSA-N
XLogP0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)oxan-3-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)oxan-3-yl]acetic acid (CID 82405449) is 2-[4-(dimethylamino)oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)oxan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)oxan-3-yl]acetic acid is CN(C)C1CCOCC1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)oxan-3-yl]acetic acid?
The InChIKey is PXJYPZLLUJANNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10(2)8-3-4-13-6-7(8)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[4-(dimethylamino)oxan-3-yl]acetic acid?
2-[4-(dimethylamino)oxan-3-yl]acetic acid has a molecular weight of 187.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)oxan-3-yl]acetic acid is sourced from PubChem (CID 82405449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).