[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H21F3N2O5 — CID 126502915

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccccn1)CO2
InChIInChI=1S/C17H21F3N2O5/c18-17(19,20)13(10-23)27-15(24)22-7-4-16(5-8-22)9-12(11-25-16)26-14-3-1-2-6-21-14/h1-3,6,12-13,23H,4-5,7-11H2/t12?,13-/m1/s1
InChIKeyRMPBTFQEKLJMIK-ZGTCLIOFSA-N
MW390.36 g/mol
LogP2.14
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502915) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502915
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccccn1)CO2
InChIInChI=1S/C17H21F3N2O5/c18-17(19,20)13(10-23)27-15(24)22-7-4-16(5-8-22)9-12(11-25-16)26-14-3-1-2-6-21-14/h1-3,6,12-13,23H,4-5,7-11H2/t12?,13-/m1/s1
InChIKeyRMPBTFQEKLJMIK-ZGTCLIOFSA-N
XLogP2.14
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502915) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccccn1)CO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RMPBTFQEKLJMIK-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c18-17(19,20)13(10-23)27-15(24)22-7-4-16(5-8-22)9-12(11-25-16)26-14-3-1-2-6-21-14/h1-3,6,12-13,23H,4-5,7-11H2/t12?,13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 2.14, 4 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] 3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).