2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid

C11H17N3O3 — CID 116683710

IUPAC2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)NCCC#N)C1
InChIInChI=1S/C11H17N3O3/c1-8(11(16)17)9-5-14(6-9)7-10(15)13-4-2-3-12/h8-9H,2,4-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyUWXOKXJSJMEXPG-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.33
Rot. Bonds6

About 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid

2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid (PubChem CID 116683710) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
PubChem CID116683710
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)NCCC#N)C1
InChIInChI=1S/C11H17N3O3/c1-8(11(16)17)9-5-14(6-9)7-10(15)13-4-2-3-12/h8-9H,2,4-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyUWXOKXJSJMEXPG-UHFFFAOYSA-N
XLogP-0.33
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid (CID 116683710) is 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CC(=O)NCCC#N)C1.
What is the InChIKey of 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The InChIKey is UWXOKXJSJMEXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(11(16)17)9-5-14(6-9)7-10(15)13-4-2-3-12/h8-9H,2,4-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).