1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C8H14FNO3 — CID 130613642

IUPAC1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC(F)(CO)C1
InChIInChI=1S/C8H14FNO3/c1-7(2,13)6(12)10-3-8(9,4-10)5-11/h11,13H,3-5H2,1-2H3
InChIKeyHMTJGDVQKIAYDY-UHFFFAOYSA-N
MW191.20 g/mol
LogP-0.70
Rot. Bonds2

About 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 130613642) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID130613642
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Name1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC(F)(CO)C1
InChIInChI=1S/C8H14FNO3/c1-7(2,13)6(12)10-3-8(9,4-10)5-11/h11,13H,3-5H2,1-2H3
InChIKeyHMTJGDVQKIAYDY-UHFFFAOYSA-N
XLogP-0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 130613642) is 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC(F)(CO)C1.
What is the InChIKey of 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is HMTJGDVQKIAYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-7(2,13)6(12)10-3-8(9,4-10)5-11/h11,13H,3-5H2,1-2H3.
What are the key properties of 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 191.20 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 130613642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).