[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid

C15H19F3N2O4 — CID 73355127

IUPAC[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C13H18N2O2.C2HF3O2/c16-7-10-4-13(10)9-3-12(6-14-5-9)17-8-11-1-2-15-11;3-2(4,5)1(6)7/h3,5-6,10-11,13,15-16H,1-2,4,7-8H2;(H,6,7)/t10-,11+,13-;/m1./s1
InChIKeyJCSNUYYPZQHKKR-GYBQEXSMSA-N
MW348.32 g/mol
LogP1.55
Rot. Bonds5

About [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid

[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 73355127) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid
PubChem CID73355127
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C13H18N2O2.C2HF3O2/c16-7-10-4-13(10)9-3-12(6-14-5-9)17-8-11-1-2-15-11;3-2(4,5)1(6)7/h3,5-6,10-11,13,15-16H,1-2,4,7-8H2;(H,6,7)/t10-,11+,13-;/m1./s1
InChIKeyJCSNUYYPZQHKKR-GYBQEXSMSA-N
XLogP1.55
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid (CID 73355127) is [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.
What is the InChIKey of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is JCSNUYYPZQHKKR-GYBQEXSMSA-N. The full InChI is InChI=1S/C13H18N2O2.C2HF3O2/c16-7-10-4-13(10)9-3-12(6-14-5-9)17-8-11-1-2-15-11;3-2(4,5)1(6)7/h3,5-6,10-11,13,15-16H,1-2,4,7-8H2;(H,6,7)/t10-,11+,13-;/m1./s1.
What are the key properties of [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid?
[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 348.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73355127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).