2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid

C11H18N2O3 — CID 116682246

IUPAC2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
SMILESC=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16)
InChIKeyIICKMVICOIWRTH-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.07
Rot. Bonds5

About 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid

2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid (PubChem CID 116682246) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
PubChem CID116682246
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
SMILESC=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16)
InChIKeyIICKMVICOIWRTH-UHFFFAOYSA-N
XLogP0.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid (CID 116682246) is 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid is C=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The InChIKey is IICKMVICOIWRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16).
What are the key properties of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).