(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid

C17H21F3N2O4 — CID 155256056

IUPAC(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)11-26-14-3-1-2-13(21-14)10-25-9-12-8-16(12)4-6-22(7-5-16)15(23)24/h1-3,12H,4-11H2,(H,23,24)/t12-/m0/s1
InChIKeyCJBNLYKCUNIKTB-LBPRGKRZSA-N
MW374.36 g/mol
LogP3.32
Rot. Bonds6

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

(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid (PubChem CID 155256056) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
PubChem CID155256056
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)11-26-14-3-1-2-13(21-14)10-25-9-12-8-16(12)4-6-22(7-5-16)15(23)24/h1-3,12H,4-11H2,(H,23,24)/t12-/m0/s1
InChIKeyCJBNLYKCUNIKTB-LBPRGKRZSA-N
XLogP3.32
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The IUPAC name of (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid (CID 155256056) is (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid.
What is the SMILES notation for (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The canonical SMILES for (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1.
What is the InChIKey of (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
The InChIKey is CJBNLYKCUNIKTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c18-17(19,20)11-26-14-3-1-2-13(21-14)10-25-9-12-8-16(12)4-6-22(7-5-16)15(23)24/h1-3,12H,4-11H2,(H,23,24)/t12-/m0/s1.
What are the key properties of (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid?
(2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 155256056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).