(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol

C15H21NO3S — CID 132530456

IUPAC(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol
SMILESC=C(C)[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O
InChIInChI=1S/C15H21NO3S/c1-11(2)14-8-9-16(10-15(14)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,14-15,17H,1,8-10H2,2-3H3/t14-,15+/m1/s1
InChIKeyFNBKIGNOKIMDDG-CABCVRRESA-N
MW295.40 g/mol
LogP1.94
Rot. Bonds3

About (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol

(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol (PubChem CID 132530456) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol
PubChem CID132530456
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol
SMILESC=C(C)[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O
InChIInChI=1S/C15H21NO3S/c1-11(2)14-8-9-16(10-15(14)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,14-15,17H,1,8-10H2,2-3H3/t14-,15+/m1/s1
InChIKeyFNBKIGNOKIMDDG-CABCVRRESA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol?
The IUPAC name of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol (CID 132530456) is (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol is C=C(C)[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol?
The InChIKey is FNBKIGNOKIMDDG-CABCVRRESA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)14-8-9-16(10-15(14)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,14-15,17H,1,8-10H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol?
(3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol has a molecular weight of 295.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpiperidin-3-ol is sourced from PubChem (CID 132530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).