2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide

C11H19FN2O2 — CID 172623669

IUPAC2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide
SMILESC=C(CN1CC(F)(CO)C1)C(=O)NCCC
InChIInChI=1S/C11H19FN2O2/c1-3-4-13-10(16)9(2)5-14-6-11(12,7-14)8-15/h15H,2-8H2,1H3,(H,13,16)
InChIKeyNMDSUPPIDCCFRI-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.09
Rot. Bonds6

About 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide

2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide (PubChem CID 172623669) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide
PubChem CID172623669
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide
SMILESC=C(CN1CC(F)(CO)C1)C(=O)NCCC
InChIInChI=1S/C11H19FN2O2/c1-3-4-13-10(16)9(2)5-14-6-11(12,7-14)8-15/h15H,2-8H2,1H3,(H,13,16)
InChIKeyNMDSUPPIDCCFRI-UHFFFAOYSA-N
XLogP0.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.09
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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Related Compounds

2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-methylprop-2-enamide
CID 172623870
N-[3-(dimethylamino)-3-hydroxypropyl]-2-methylprop-2-enamide
CID 17895318
[3-Hydroxy-3-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19800671
1-Hydroxybutyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 56609230
3-Hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 88608950
N-(3-aminopropyl)-N-(3-hydroxypropyl)-2-methylprop-2-enamide
CID 140174135
N-ethyl-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide
CID 159474766
N,N-dimethylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide
CID 160982630
3-(dimethylamino)propan-1-ol;2-methyl-N-propylprop-2-enamide
CID 174829083
2-[(3-hydroxyazetidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
CID 176757536
2-[[methyl(oxetan-3-ylmethyl)amino]methyl]-N-(2-methylpropyl)prop-2-enamide
CID 176757616
[3-Hydroxy-3-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 19800672

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide?
The IUPAC name of 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide (CID 172623669) is 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide.
What is the SMILES notation for 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide?
The canonical SMILES for 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide is C=C(CN1CC(F)(CO)C1)C(=O)NCCC.
What is the InChIKey of 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide?
The InChIKey is NMDSUPPIDCCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-3-4-13-10(16)9(2)5-14-6-11(12,7-14)8-15/h15H,2-8H2,1H3,(H,13,16).
What are the key properties of 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide?
2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide has a molecular weight of 230.28 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-N-propylprop-2-enamide is sourced from PubChem (CID 172623669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).