2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid

C12H16N2O4 — CID 116682263

IUPAC2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccc(CN)o2)C1
InChIInChI=1S/C12H16N2O4/c1-7(12(16)17)8-5-14(6-8)11(15)10-3-2-9(4-13)18-10/h2-3,7-8H,4-6,13H2,1H3,(H,16,17)
InChIKeyZJMFUWZWFOFZBG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.53
Rot. Bonds4

About 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid

2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid (PubChem CID 116682263) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid
PubChem CID116682263
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccc(CN)o2)C1
InChIInChI=1S/C12H16N2O4/c1-7(12(16)17)8-5-14(6-8)11(15)10-3-2-9(4-13)18-10/h2-3,7-8H,4-6,13H2,1H3,(H,16,17)
InChIKeyZJMFUWZWFOFZBG-UHFFFAOYSA-N
XLogP0.53
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid (CID 116682263) is 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2ccc(CN)o2)C1.
What is the InChIKey of 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid?
The InChIKey is ZJMFUWZWFOFZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(12(16)17)8-5-14(6-8)11(15)10-3-2-9(4-13)18-10/h2-3,7-8H,4-6,13H2,1H3,(H,16,17).
What are the key properties of 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid?
2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(aminomethyl)furan-2-carbonyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).