3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid

C16H21F3N2O3 — CID 71455342

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O.C2HF3O2/c1-2-10-6-14(10)11-5-13(8-15-7-11)17-9-12-3-4-16-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,16H,2-4,6,9H2,1H3;(H,6,7)/t10-,12-,14-;/m0./s1
InChIKeyGXYMMJJWHHCTCY-NPLJWMOXSA-N
MW346.35 g/mol
LogP2.97
Rot. Bonds5

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 71455342) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID71455342
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O.C2HF3O2/c1-2-10-6-14(10)11-5-13(8-15-7-11)17-9-12-3-4-16-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,16H,2-4,6,9H2,1H3;(H,6,7)/t10-,12-,14-;/m0./s1
InChIKeyGXYMMJJWHHCTCY-NPLJWMOXSA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid (CID 71455342) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid is CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GXYMMJJWHHCTCY-NPLJWMOXSA-N. The full InChI is InChI=1S/C14H20N2O.C2HF3O2/c1-2-10-6-14(10)11-5-13(8-15-7-11)17-9-12-3-4-16-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,16H,2-4,6,9H2,1H3;(H,6,7)/t10-,12-,14-;/m0./s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 346.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71455342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).