(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid

C16H20F3N3O3 — CID 155256158

IUPAC(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H]2COc1cccc(NCC(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)10-20-12-2-1-3-13(21-12)25-9-11-8-15(11)4-6-22(7-5-15)14(23)24/h1-3,11H,4-10H2,(H,20,21)(H,23,24)/t11-/m0/s1
InChIKeyRHUNSLCMLVFTPH-NSHDSACASA-N
MW359.35 g/mol
LogP3.21
Rot. Bonds5

About (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid

(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid (PubChem CID 155256158) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
PubChem CID155256158
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H]2COc1cccc(NCC(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)10-20-12-2-1-3-13(21-12)25-9-11-8-15(11)4-6-22(7-5-15)14(23)24/h1-3,11H,4-10H2,(H,20,21)(H,23,24)/t11-/m0/s1
InChIKeyRHUNSLCMLVFTPH-NSHDSACASA-N
XLogP3.21
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The IUPAC name of (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid (CID 155256158) is (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid.
What is the SMILES notation for (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The canonical SMILES for (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@H]2COc1cccc(NCC(F)(F)F)n1.
What is the InChIKey of (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The InChIKey is RHUNSLCMLVFTPH-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N3O3/c17-16(18,19)10-20-12-2-1-3-13(21-12)25-9-11-8-15(11)4-6-22(7-5-15)14(23)24/h1-3,11H,4-10H2,(H,20,21)(H,23,24)/t11-/m0/s1.
What are the key properties of (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
(2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 155256158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).