ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid

C10H18FNO3 — CID 172624012

IUPACethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CC(F)(CO)C1)C(=O)O.CC
InChIInChI=1S/C8H12FNO3.C2H6/c1-6(7(12)13)2-10-3-8(9,4-10)5-11;1-2/h11H,1-5H2,(H,12,13);1-2H3
InChIKeyZHXQGLHCXBGBDC-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.67
Rot. Bonds4

About ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid

ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid (PubChem CID 172624012) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Nameethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid
PubChem CID172624012
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nameethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CC(F)(CO)C1)C(=O)O.CC
InChIInChI=1S/C8H12FNO3.C2H6/c1-6(7(12)13)2-10-3-8(9,4-10)5-11;1-2/h11H,1-5H2,(H,12,13);1-2H3
InChIKeyZHXQGLHCXBGBDC-UHFFFAOYSA-N
XLogP0.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid (CID 172624012) is ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CC(F)(CO)C1)C(=O)O.CC.
What is the InChIKey of ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is ZHXQGLHCXBGBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3.C2H6/c1-6(7(12)13)2-10-3-8(9,4-10)5-11;1-2/h11H,1-5H2,(H,12,13);1-2H3.
What are the key properties of ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 219.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 172624012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).