1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid

C12H16N2O4S — CID 175352740

IUPAC1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid
SMILESO=S(=O)(O)C1CN(Cc2ccc(OC3CC3)cn2)C1
InChIInChI=1S/C12H16N2O4S/c15-19(16,17)12-7-14(8-12)6-9-1-2-11(5-13-9)18-10-3-4-10/h1-2,5,10,12H,3-4,6-8H2,(H,15,16,17)
InChIKeyAFPUUVRTZXSYIZ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.69
Rot. Bonds5

About 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid

1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid (PubChem CID 175352740) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid
PubChem CID175352740
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid
SMILESO=S(=O)(O)C1CN(Cc2ccc(OC3CC3)cn2)C1
InChIInChI=1S/C12H16N2O4S/c15-19(16,17)12-7-14(8-12)6-9-1-2-11(5-13-9)18-10-3-4-10/h1-2,5,10,12H,3-4,6-8H2,(H,15,16,17)
InChIKeyAFPUUVRTZXSYIZ-UHFFFAOYSA-N
XLogP0.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid?
The IUPAC name of 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid (CID 175352740) is 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid.
What is the SMILES notation for 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid?
The canonical SMILES for 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid is O=S(=O)(O)C1CN(Cc2ccc(OC3CC3)cn2)C1.
What is the InChIKey of 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid?
The InChIKey is AFPUUVRTZXSYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-19(16,17)12-7-14(8-12)6-9-1-2-11(5-13-9)18-10-3-4-10/h1-2,5,10,12H,3-4,6-8H2,(H,15,16,17).
What are the key properties of 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid?
1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid has a molecular weight of 284.34 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyloxy-2-pyridinyl)methyl]azetidine-3-sulfonic acid is sourced from PubChem (CID 175352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).