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

C17H23F3N2O4 — CID 73347566

IUPAC3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C15H22N2O2.C2HF3O2/c18-5-1-2-11-7-15(11)12-6-14(9-16-8-12)19-10-13-3-4-17-13;3-2(4,5)1(6)7/h6,8-9,11,13,15,17-18H,1-5,7,10H2;(H,6,7)/t11-,13-,15-;/m0./s1
InChIKeyKDZMVGBLVIIUIT-UEWIHNIYSA-N
MW376.38 g/mol
LogP2.33
Rot. Bonds7

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

3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 73347566) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID73347566
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C15H22N2O2.C2HF3O2/c18-5-1-2-11-7-15(11)12-6-14(9-16-8-12)19-10-13-3-4-17-13;3-2(4,5)1(6)7/h6,8-9,11,13,15,17-18H,1-5,7,10H2;(H,6,7)/t11-,13-,15-;/m0./s1
InChIKeyKDZMVGBLVIIUIT-UEWIHNIYSA-N
XLogP2.33
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid (CID 73347566) is 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.
What is the InChIKey of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is KDZMVGBLVIIUIT-UEWIHNIYSA-N. The full InChI is InChI=1S/C15H22N2O2.C2HF3O2/c18-5-1-2-11-7-15(11)12-6-14(9-16-8-12)19-10-13-3-4-17-13;3-2(4,5)1(6)7/h6,8-9,11,13,15,17-18H,1-5,7,10H2;(H,6,7)/t11-,13-,15-;/m0./s1.
What are the key properties of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid?
3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73347566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).