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

C9H14N2O4S — CID 116681669

IUPAC2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(C)C#N)C1
InChIInChI=1S/C9H14N2O4S/c1-6(3-10)16(14,15)11-4-8(5-11)7(2)9(12)13/h6-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyQQVURJTVUNKEFK-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.12
Rot. Bonds4

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

2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681669) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid
PubChem CID116681669
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(C)C#N)C1
InChIInChI=1S/C9H14N2O4S/c1-6(3-10)16(14,15)11-4-8(5-11)7(2)9(12)13/h6-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyQQVURJTVUNKEFK-UHFFFAOYSA-N
XLogP-0.12
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid (CID 116681669) is 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)C(C)C#N)C1.
What is the InChIKey of 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid?
The InChIKey is QQVURJTVUNKEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(3-10)16(14,15)11-4-8(5-11)7(2)9(12)13/h6-8H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid?
2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).