[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C17H21F4N3O4 — CID 126506267

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(c1ccc(F)cn1)CCO2
InChIInChI=1S/C17H21F4N3O4/c18-12-1-2-14(22-9-12)24-7-8-27-16(11-24)3-5-23(6-4-16)15(26)28-13(10-25)17(19,20)21/h1-2,9,13,25H,3-8,10-11H2/t13-/m1/s1
InChIKeyVKULMBKXDKBUGG-CYBMUJFWSA-N
MW407.36 g/mol
LogP1.95
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126506267) has the molecular formula C17H21F4N3O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126506267
Molecular FormulaC17H21F4N3O4
Molecular Weight407.36 g/mol
Exact Mass407.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(c1ccc(F)cn1)CCO2
InChIInChI=1S/C17H21F4N3O4/c18-12-1-2-14(22-9-12)24-7-8-27-16(11-24)3-5-23(6-4-16)15(26)28-13(10-25)17(19,20)21/h1-2,9,13,25H,3-8,10-11H2/t13-/m1/s1
InChIKeyVKULMBKXDKBUGG-CYBMUJFWSA-N
XLogP1.95
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126506267) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(c1ccc(F)cn1)CCO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VKULMBKXDKBUGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F4N3O4/c18-12-1-2-14(22-9-12)24-7-8-27-16(11-24)3-5-23(6-4-16)15(26)28-13(10-25)17(19,20)21/h1-2,9,13,25H,3-8,10-11H2/t13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 407.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).