2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C21H25F3N2O3 — CID 162588142

IUPAC2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)16-1-2-18(25-10-16)28-17-3-4-26(11-17)20(27)29-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-2,10,12-15,17,19H,3-9,11H2/t12?,13?,14?,15?,17-,19?/m1/s1
InChIKeyJQTLUTKJVVOXJS-ABRWGSHYSA-N
MW410.44 g/mol
LogP4.51
Rot. Bonds3

About 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 162588142) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID162588142
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)16-1-2-18(25-10-16)28-17-3-4-26(11-17)20(27)29-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-2,10,12-15,17,19H,3-9,11H2/t12?,13?,14?,15?,17-,19?/m1/s1
InChIKeyJQTLUTKJVVOXJS-ABRWGSHYSA-N
XLogP4.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 162588142) is 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is O=C(OC1C2CC3CC(C2)CC1C3)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is JQTLUTKJVVOXJS-ABRWGSHYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c22-21(23,24)16-1-2-18(25-10-16)28-17-3-4-26(11-17)20(27)29-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-2,10,12-15,17,19H,3-9,11H2/t12?,13?,14?,15?,17-,19?/m1/s1.
What are the key properties of 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162588142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).