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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Related Compounds

(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
[(3R)-1,1-dioxothiolan-3-yl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100672798
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 133446274
(2R)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
CID 97104981
[4-[(5-tert-butyl-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 166572022
2-(1-cyclopropylsulfonylazetidin-3-yl)oxy-5-(trifluoromethyl)pyridine
CID 122247778
2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 57057806
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58254830

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).