4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide

C12H19N3O3 — CID 116678793

IUPAC4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)C(C)=C1CNC1
InChIInChI=1S/C12H19N3O3/c1-8(9-5-14-6-9)12(17)15-3-4-18-7-10(15)11(16)13-2/h10,14H,3-7H2,1-2H3,(H,13,16)
InChIKeyUGQQNNQDMOOGRN-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.12
Rot. Bonds2

About 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide

4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide (PubChem CID 116678793) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide
PubChem CID116678793
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)C(C)=C1CNC1
InChIInChI=1S/C12H19N3O3/c1-8(9-5-14-6-9)12(17)15-3-4-18-7-10(15)11(16)13-2/h10,14H,3-7H2,1-2H3,(H,13,16)
InChIKeyUGQQNNQDMOOGRN-UHFFFAOYSA-N
XLogP-1.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
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 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide (CID 116678793) is 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1C(=O)C(C)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is UGQQNNQDMOOGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(9-5-14-6-9)12(17)15-3-4-18-7-10(15)11(16)13-2/h10,14H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide?
4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 253.30 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 116678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).