[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate

C15H21F2NO3S — CID 118288847

IUPAC[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate
SMILESC[C@H](c1ccccc1)N1CCC(OS(C)(=O)=O)C[C@@H]1C(F)F
InChIInChI=1S/C15H21F2NO3S/c1-11(12-6-4-3-5-7-12)18-9-8-13(21-22(2,19)20)10-14(18)15(16)17/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyHUJPTNAFWUSHKR-AODWJNRKSA-N
MW333.40 g/mol
LogP2.82
Rot. Bonds5

About [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate

[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate (PubChem CID 118288847) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate
PubChem CID118288847
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Name[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate
SMILESC[C@H](c1ccccc1)N1CCC(OS(C)(=O)=O)C[C@@H]1C(F)F
InChIInChI=1S/C15H21F2NO3S/c1-11(12-6-4-3-5-7-12)18-9-8-13(21-22(2,19)20)10-14(18)15(16)17/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyHUJPTNAFWUSHKR-AODWJNRKSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.82
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 [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate (CID 118288847) is [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate is C[C@H](c1ccccc1)N1CCC(OS(C)(=O)=O)C[C@@H]1C(F)F.
What is the InChIKey of [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate?
The InChIKey is HUJPTNAFWUSHKR-AODWJNRKSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-11(12-6-4-3-5-7-12)18-9-8-13(21-22(2,19)20)10-14(18)15(16)17/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13?,14-/m1/s1.
What are the key properties of [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate?
[(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate has a molecular weight of 333.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 118288847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).