[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H26F4N2O5S — CID 126502693

IUPAC[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CC1)C[C@@H](N(C)S(=O)(=O)c1ccc(F)cc1)CO2)C(F)(F)F
InChIInChI=1S/C20H26F4N2O5S/c1-3-17(20(22,23)24)31-18(27)26-10-8-19(9-11-26)12-15(13-30-19)25(2)32(28,29)16-6-4-14(21)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyWWMWACJHHUJTBJ-NVXWUHKLSA-N
MW482.50 g/mol
LogP3.55
Rot. Bonds5

About [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502693) has the molecular formula C20H26F4N2O5S and a molecular weight of 482.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502693
Molecular FormulaC20H26F4N2O5S
Molecular Weight482.50 g/mol
Exact Mass482.15
IUPAC Name[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CC1)C[C@@H](N(C)S(=O)(=O)c1ccc(F)cc1)CO2)C(F)(F)F
InChIInChI=1S/C20H26F4N2O5S/c1-3-17(20(22,23)24)31-18(27)26-10-8-19(9-11-26)12-15(13-30-19)25(2)32(28,29)16-6-4-14(21)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyWWMWACJHHUJTBJ-NVXWUHKLSA-N
XLogP3.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502693) is [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC[C@@H](OC(=O)N1CCC2(CC1)C[C@@H](N(C)S(=O)(=O)c1ccc(F)cc1)CO2)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WWMWACJHHUJTBJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H26F4N2O5S/c1-3-17(20(22,23)24)31-18(27)26-10-8-19(9-11-26)12-15(13-30-19)25(2)32(28,29)16-6-4-14(21)5-7-16/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).