tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate

C19H30ClN2O5S+ — CID 57245098

IUPACtert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate
SMILESCc1ccc(S(=O)(=O)O[N+]2(CC(N)C(=O)OC(C)(C)C)CCC(Cl)CC2)cc1
InChIInChI=1S/C19H30ClN2O5S/c1-14-5-7-16(8-6-14)28(24,25)27-22(11-9-15(20)10-12-22)13-17(21)18(23)26-19(2,3)4/h5-8,15,17H,9-13,21H2,1-4H3/q+1
InChIKeyZOTZFOWUFXZNFZ-UHFFFAOYSA-N
MW433.98 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate

tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate (PubChem CID 57245098) has the molecular formula C19H30ClN2O5S+ and a molecular weight of 433.98 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate
PubChem CID57245098
Molecular FormulaC19H30ClN2O5S+
Molecular Weight433.98 g/mol
Exact Mass433.16
IUPAC Nametert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate
SMILESCc1ccc(S(=O)(=O)O[N+]2(CC(N)C(=O)OC(C)(C)C)CCC(Cl)CC2)cc1
InChIInChI=1S/C19H30ClN2O5S/c1-14-5-7-16(8-6-14)28(24,25)27-22(11-9-15(20)10-12-22)13-17(21)18(23)26-19(2,3)4/h5-8,15,17H,9-13,21H2,1-4H3/q+1
InChIKeyZOTZFOWUFXZNFZ-UHFFFAOYSA-N
XLogP2.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate (CID 57245098) is tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate is Cc1ccc(S(=O)(=O)O[N+]2(CC(N)C(=O)OC(C)(C)C)CCC(Cl)CC2)cc1.
What is the InChIKey of tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate?
The InChIKey is ZOTZFOWUFXZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN2O5S/c1-14-5-7-16(8-6-14)28(24,25)27-22(11-9-15(20)10-12-22)13-17(21)18(23)26-19(2,3)4/h5-8,15,17H,9-13,21H2,1-4H3/q+1.
What are the key properties of tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate?
tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate has a molecular weight of 433.98 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[4-chloro-1-(4-methylphenyl)sulfonyloxypiperidin-1-ium-1-yl]propanoate is sourced from PubChem (CID 57245098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).