[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

About [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502780) has the molecular formula C18H24F3N2O9PS and a molecular weight of 532.43 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name	[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID	126502780
Molecular Formula	C18H24F3N2O9PS
Molecular Weight	532.43 g/mol
Exact Mass	532.09
IUPAC Name	[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILES	O=C(O[C@H](COP(=O)(O)O)C(F)(F)F)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)CO2
InChI	InChI=1S/C18H24F3N2O9PS/c19-18(20,21)15(12-31-33(25,26)27)32-16(24)23-8-6-17(7-9-23)10-13(11-30-17)22-34(28,29)14-4-2-1-3-5-14/h1-5,13,15,22H,6-12H2,(H2,25,26,27)/t13-,15-/m1/s1
InChIKey	UVKHRDMFLNORSR-UKRRQHHQSA-N
XLogP	1.77
TPSA	151.70 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502780) is [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](COP(=O)(O)O)C(F)(F)F)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)CO2.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is UVKHRDMFLNORSR-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H24F3N2O9PS/c19-18(20,21)15(12-31-33(25,26)27)32-16(24)23-8-6-17(7-9-23)10-13(11-30-17)22-34(28,29)14-4-2-1-3-5-14/h1-5,13,15,22H,6-12H2,(H2,25,26,27)/t13-,15-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 532.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).