[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate

C13H21F3N2O3 — CID 126506061

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCNC2)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10(8-19)21-11(20)18-6-3-12(4-7-18)2-1-5-17-9-12/h10,17,19H,1-9H2/t10-/m1/s1
InChIKeyBYWGJKDHWYSNBD-SNVBAGLBSA-N
MW310.32 g/mol
LogP1.51
Rot. Bonds2

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126506061) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126506061
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCNC2)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10(8-19)21-11(20)18-6-3-12(4-7-18)2-1-5-17-9-12/h10,17,19H,1-9H2/t10-/m1/s1
InChIKeyBYWGJKDHWYSNBD-SNVBAGLBSA-N
XLogP1.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126506061) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCNC2)CC1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is BYWGJKDHWYSNBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)10(8-19)21-11(20)18-6-3-12(4-7-18)2-1-5-17-9-12/h10,17,19H,1-9H2/t10-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126506061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).