[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate

C15H23NO3S — CID 10402381

IUPAC[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate
SMILESCCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIInChI=1S/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19-20(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyAHSLTJCTFBJCMT-CQSZACIVSA-N
MW297.42 g/mol
LogP2.61
Rot. Bonds5

About [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate

[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate (PubChem CID 10402381) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate
PubChem CID10402381
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate
SMILESCCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIInChI=1S/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19-20(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyAHSLTJCTFBJCMT-CQSZACIVSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate (CID 10402381) is [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate is CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1.
What is the InChIKey of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate?
The InChIKey is AHSLTJCTFBJCMT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19-20(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate?
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate has a molecular weight of 297.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] methanesulfonate is sourced from PubChem (CID 10402381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).