[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

C16H19NO4S — CID 10591863

IUPAC[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESC#C[C@@H]1[C@H](OC(C)=O)CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-15-16(21-13(3)18)6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m1/s1
InChIKeyJNAAAFDOVAOTJC-HZPDHXFCSA-N
MW321.40 g/mol
LogP1.71
Rot. Bonds3

About [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (PubChem CID 10591863) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
PubChem CID10591863
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESC#C[C@@H]1[C@H](OC(C)=O)CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-15-16(21-13(3)18)6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m1/s1
InChIKeyJNAAAFDOVAOTJC-HZPDHXFCSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (CID 10591863) is [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is C#C[C@@H]1[C@H](OC(C)=O)CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The InChIKey is JNAAAFDOVAOTJC-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-15-16(21-13(3)18)6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate has a molecular weight of 321.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is sourced from PubChem (CID 10591863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).