3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide

C11H19N3O2 — CID 106096495

IUPAC3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide
SMILESCC(C(=O)NC(C)(C)CC(N)=O)=C1CNC1
InChIInChI=1S/C11H19N3O2/c1-7(8-5-13-6-8)10(16)14-11(2,3)4-9(12)15/h13H,4-6H2,1-3H3,(H2,12,15)(H,14,16)
InChIKeyVKHAJEDPTHYDSO-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.32
Rot. Bonds4

About 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide

3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide (PubChem CID 106096495) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide
PubChem CID106096495
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide
SMILESCC(C(=O)NC(C)(C)CC(N)=O)=C1CNC1
InChIInChI=1S/C11H19N3O2/c1-7(8-5-13-6-8)10(16)14-11(2,3)4-9(12)15/h13H,4-6H2,1-3H3,(H2,12,15)(H,14,16)
InChIKeyVKHAJEDPTHYDSO-UHFFFAOYSA-N
XLogP-0.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
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 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide?
The IUPAC name of 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide (CID 106096495) is 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide?
The canonical SMILES for 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide is CC(C(=O)NC(C)(C)CC(N)=O)=C1CNC1.
What is the InChIKey of 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide?
The InChIKey is VKHAJEDPTHYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(8-5-13-6-8)10(16)14-11(2,3)4-9(12)15/h13H,4-6H2,1-3H3,(H2,12,15)(H,14,16).
What are the key properties of 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide?
3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide has a molecular weight of 225.29 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-ylidene)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 106096495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).