(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C16H19F3N2O5S — CID 166758013

IUPAC(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)11-1-3-13(4-2-11)27(24,25)20-12-9-15(26-10-12)5-7-21(8-6-15)14(22)23/h1-4,12,20H,5-10H2,(H,22,23)/t12-/m1/s1
InChIKeyBFISQUXQDFFRII-GFCCVEGCSA-N
MW408.40 g/mol
LogP2.29
Rot. Bonds3

About (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 166758013) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID166758013
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)11-1-3-13(4-2-11)27(24,25)20-12-9-15(26-10-12)5-7-21(8-6-15)14(22)23/h1-4,12,20H,5-10H2,(H,22,23)/t12-/m1/s1
InChIKeyBFISQUXQDFFRII-GFCCVEGCSA-N
XLogP2.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 42
CID 135251285
US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
Carbamate derivative 9
CID 126502770
Carbamate derivative 15
CID 126502896
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 168324517
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
Tert-butyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 60563607
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480740
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480787

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 166758013) is (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)CO2.
What is the InChIKey of (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is BFISQUXQDFFRII-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c17-16(18,19)11-1-3-13(4-2-11)27(24,25)20-12-9-15(26-10-12)5-7-21(8-6-15)14(22)23/h1-4,12,20H,5-10H2,(H,22,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 166758013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).