1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid

C17H25FN2O4S — CID 91267305

IUPAC1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid
SMILESCC(C)C(C(=O)NO)C(N1CCC(c2ccccc2F)CC1)S(=O)O
InChIInChI=1S/C17H25FN2O4S/c1-11(2)15(16(21)19-22)17(25(23)24)20-9-7-12(8-10-20)13-5-3-4-6-14(13)18/h3-6,11-12,15,17,22H,7-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYBPKFTHTLDIWLD-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.33
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid

1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid (PubChem CID 91267305) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid
PubChem CID91267305
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid
SMILESCC(C)C(C(=O)NO)C(N1CCC(c2ccccc2F)CC1)S(=O)O
InChIInChI=1S/C17H25FN2O4S/c1-11(2)15(16(21)19-22)17(25(23)24)20-9-7-12(8-10-20)13-5-3-4-6-14(13)18/h3-6,11-12,15,17,22H,7-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYBPKFTHTLDIWLD-UHFFFAOYSA-N
XLogP2.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid?
The IUPAC name of 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid (CID 91267305) is 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid is CC(C)C(C(=O)NO)C(N1CCC(c2ccccc2F)CC1)S(=O)O.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid?
The InChIKey is YBPKFTHTLDIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-11(2)15(16(21)19-22)17(25(23)24)20-9-7-12(8-10-20)13-5-3-4-6-14(13)18/h3-6,11-12,15,17,22H,7-10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid?
1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid has a molecular weight of 372.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperidin-1-yl]-2-(hydroxycarbamoyl)-3-methylbutane-1-sulfinic acid is sourced from PubChem (CID 91267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).