3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one

C9H18N2O2 — CID 54247348

IUPAC3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one
SMILESCNCC1CN(C(=O)CC(C)O)C1
InChIInChI=1S/C9H18N2O2/c1-7(12)3-9(13)11-5-8(6-11)4-10-2/h7-8,10,12H,3-6H2,1-2H3
InChIKeyQUEWNKFHLOYCLG-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.56
Rot. Bonds4

About 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one

3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one (PubChem CID 54247348) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one
PubChem CID54247348
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one
SMILESCNCC1CN(C(=O)CC(C)O)C1
InChIInChI=1S/C9H18N2O2/c1-7(12)3-9(13)11-5-8(6-11)4-10-2/h7-8,10,12H,3-6H2,1-2H3
InChIKeyQUEWNKFHLOYCLG-UHFFFAOYSA-N
XLogP-0.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one?
The IUPAC name of 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one (CID 54247348) is 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one is CNCC1CN(C(=O)CC(C)O)C1.
What is the InChIKey of 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one?
The InChIKey is QUEWNKFHLOYCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(12)3-9(13)11-5-8(6-11)4-10-2/h7-8,10,12H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one?
3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one has a molecular weight of 186.25 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-(methylaminomethyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 54247348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).