1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one

C8H14N2O2 — CID 155324931

IUPAC1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N)C1COC
InChIInChI=1S/C8H14N2O2/c1-3-8(11)10-4-6(9)7(10)5-12-2/h3,6-7H,1,4-5,9H2,2H3
InChIKeyAFIAJQARKKRYJS-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.64
Rot. Bonds3

About 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one

1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 155324931) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID155324931
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N)C1COC
InChIInChI=1S/C8H14N2O2/c1-3-8(11)10-4-6(9)7(10)5-12-2/h3,6-7H,1,4-5,9H2,2H3
InChIKeyAFIAJQARKKRYJS-UHFFFAOYSA-N
XLogP-0.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R)-3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155325549
1-[2-(Methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155725268
1-(2-Amino-4-ethoxycyclobutyl)pyrrole-2,5-dione
CID 66196689
N-(2-amino-4-ethoxycyclobutyl)prop-2-enamide
CID 66197230

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one (CID 155324931) is 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N)C1COC.
What is the InChIKey of 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is AFIAJQARKKRYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-8(11)10-4-6(9)7(10)5-12-2/h3,6-7H,1,4-5,9H2,2H3.
What are the key properties of 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155324931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).