2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

C12H20N2O3 — CID 116678536

IUPAC2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCC(C(=O)NCC1(O)CCOCC1)=C1CNC1
InChIInChI=1S/C12H20N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(16)2-4-17-5-3-12/h13,16H,2-8H2,1H3,(H,14,15)
InChIKeyKJZAECINENXQOU-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.44
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (PubChem CID 116678536) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
PubChem CID116678536
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCC(C(=O)NCC1(O)CCOCC1)=C1CNC1
InChIInChI=1S/C12H20N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(16)2-4-17-5-3-12/h13,16H,2-8H2,1H3,(H,14,15)
InChIKeyKJZAECINENXQOU-UHFFFAOYSA-N
XLogP-0.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (CID 116678536) is 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is CC(C(=O)NCC1(O)CCOCC1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The InChIKey is KJZAECINENXQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(16)2-4-17-5-3-12/h13,16H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide has a molecular weight of 240.30 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is sourced from PubChem (CID 116678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).