[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate

C10H18N2O4 — CID 153455007

IUPAC[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)NCC1(O)CNC1
InChIInChI=1S/C10H18N2O4/c1-3-8(16-7(2)13)9(14)12-6-10(15)4-11-5-10/h8,11,15H,3-6H2,1-2H3,(H,12,14)
InChIKeyVMLCBTKOSXUAHX-UHFFFAOYSA-N
MW230.26 g/mol
LogP-1.22
Rot. Bonds5

About [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate

[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate (PubChem CID 153455007) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate
PubChem CID153455007
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)NCC1(O)CNC1
InChIInChI=1S/C10H18N2O4/c1-3-8(16-7(2)13)9(14)12-6-10(15)4-11-5-10/h8,11,15H,3-6H2,1-2H3,(H,12,14)
InChIKeyVMLCBTKOSXUAHX-UHFFFAOYSA-N
XLogP-1.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate (CID 153455007) is [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate is CCC(OC(C)=O)C(=O)NCC1(O)CNC1.
What is the InChIKey of [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate?
The InChIKey is VMLCBTKOSXUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-3-8(16-7(2)13)9(14)12-6-10(15)4-11-5-10/h8,11,15H,3-6H2,1-2H3,(H,12,14).
What are the key properties of [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate?
[1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate has a molecular weight of 230.26 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-hydroxyazetidin-3-yl)methylamino]-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 153455007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).