2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid

C9H17FN2O4S — CID 70363863

IUPAC2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid
SMILESCCCCCNC1C(=O)N(S(=O)(=O)O)C1CF
InChIInChI=1S/C9H17FN2O4S/c1-2-3-4-5-11-8-7(6-10)12(9(8)13)17(14,15)16/h7-8,11H,2-6H2,1H3,(H,14,15,16)
InChIKeyIGFSDRXKCLDZQV-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.12
Rot. Bonds7

About 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid

2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid (PubChem CID 70363863) has the molecular formula C9H17FN2O4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid
PubChem CID70363863
Molecular FormulaC9H17FN2O4S
Molecular Weight268.31 g/mol
Exact Mass268.09
IUPAC Name2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid
SMILESCCCCCNC1C(=O)N(S(=O)(=O)O)C1CF
InChIInChI=1S/C9H17FN2O4S/c1-2-3-4-5-11-8-7(6-10)12(9(8)13)17(14,15)16/h7-8,11H,2-6H2,1H3,(H,14,15,16)
InChIKeyIGFSDRXKCLDZQV-UHFFFAOYSA-N
XLogP0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The IUPAC name of 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid (CID 70363863) is 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The canonical SMILES for 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid is CCCCCNC1C(=O)N(S(=O)(=O)O)C1CF.
What is the InChIKey of 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The InChIKey is IGFSDRXKCLDZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O4S/c1-2-3-4-5-11-8-7(6-10)12(9(8)13)17(14,15)16/h7-8,11H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid has a molecular weight of 268.31 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-oxo-3-(pentylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 70363863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).