N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide

C11H18N2O2 — CID 135165430

IUPACN-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1(C(=C)O)CN(C(C)C)C1
InChIInChI=1S/C11H18N2O2/c1-5-10(15)12-11(9(4)14)6-13(7-11)8(2)3/h5,8,14H,1,4,6-7H2,2-3H3,(H,12,15)
InChIKeyISMZGBPULOLLFN-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.82
Rot. Bonds4

About N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide

N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide (PubChem CID 135165430) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
PubChem CID135165430
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC NameN-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1(C(=C)O)CN(C(C)C)C1
InChIInChI=1S/C11H18N2O2/c1-5-10(15)12-11(9(4)14)6-13(7-11)8(2)3/h5,8,14H,1,4,6-7H2,2-3H3,(H,12,15)
InChIKeyISMZGBPULOLLFN-UHFFFAOYSA-N
XLogP0.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(hydroxymethyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide
CID 135165407
1-Propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135165509
N-[3-(hydroxymethyl)-1-methylazetidin-3-yl]prop-2-enamide
CID 146439809
N-[1-ethyl-3-(hydroxymethyl)azetidin-3-yl]prop-2-enamide
CID 167076186
N-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]prop-2-enamide
CID 146095246

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide (CID 135165430) is N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide is C=CC(=O)NC1(C(=C)O)CN(C(C)C)C1.
What is the InChIKey of N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide?
The InChIKey is ISMZGBPULOLLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-10(15)12-11(9(4)14)6-13(7-11)8(2)3/h5,8,14H,1,4,6-7H2,2-3H3,(H,12,15).
What are the key properties of N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide?
N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide has a molecular weight of 210.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethenyl)-1-propan-2-ylazetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135165430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).