[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate

C11H21NO4 — CID 174763950

IUPAC[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(O)(CCCO)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)9(14)16-12-7-11(15,8-12)5-4-6-13/h13,15H,4-8H2,1-3H3
InChIKeyRUPMYSIMKBTFLI-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.31
Rot. Bonds4

About [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate

[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174763950) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174763950
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(O)(CCCO)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)9(14)16-12-7-11(15,8-12)5-4-6-13/h13,15H,4-8H2,1-3H3
InChIKeyRUPMYSIMKBTFLI-UHFFFAOYSA-N
XLogP0.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate (CID 174763950) is [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC(O)(CCCO)C1.
What is the InChIKey of [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RUPMYSIMKBTFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)9(14)16-12-7-11(15,8-12)5-4-6-13/h13,15H,4-8H2,1-3H3.
What are the key properties of [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate?
[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 231.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174763950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).