2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate

C15H22F3NO3S — CID 162606444

IUPAC2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)SC(F)(F)F
InChIInChI=1S/C15H22F3NO3S/c1-9(19(21)23-15(16,17)18)8-22-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3
InChIKeyXTSDVDDRWWJRRI-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.99
Rot. Bonds5

About 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate

2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate (PubChem CID 162606444) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate
PubChem CID162606444
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)SC(F)(F)F
InChIInChI=1S/C15H22F3NO3S/c1-9(19(21)23-15(16,17)18)8-22-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3
InChIKeyXTSDVDDRWWJRRI-UHFFFAOYSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate?
The IUPAC name of 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate (CID 162606444) is 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate.
What is the SMILES notation for 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate?
The canonical SMILES for 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate is CC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)SC(F)(F)F.
What is the InChIKey of 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate?
The InChIKey is XTSDVDDRWWJRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c1-9(19(21)23-15(16,17)18)8-22-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3.
What are the key properties of 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate?
2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate is sourced from PubChem (CID 162606444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).