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

C17H21F3N2O5 — CID 73347567

IUPAC3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C15H20N2O3.C2HF3O2/c18-15(19)2-1-10-6-14(10)11-5-13(8-16-7-11)20-9-12-3-4-17-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,17H,1-4,6,9H2,(H,18,19);(H,6,7)/t10-,12-,14-;/m0./s1
InChIKeyJRUOBYWJRZGEGZ-NPLJWMOXSA-N
MW390.36 g/mol
LogP2.42
Rot. Bonds7

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

3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 73347567) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID73347567
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIInChI=1S/C15H20N2O3.C2HF3O2/c18-15(19)2-1-10-6-14(10)11-5-13(8-16-7-11)20-9-12-3-4-17-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,17H,1-4,6,9H2,(H,18,19);(H,6,7)/t10-,12-,14-;/m0./s1
InChIKeyJRUOBYWJRZGEGZ-NPLJWMOXSA-N
XLogP2.42
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.42
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]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 73347567) is 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC[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]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRUOBYWJRZGEGZ-NPLJWMOXSA-N. The full InChI is InChI=1S/C15H20N2O3.C2HF3O2/c18-15(19)2-1-10-6-14(10)11-5-13(8-16-7-11)20-9-12-3-4-17-12;3-2(4,5)1(6)7/h5,7-8,10,12,14,17H,1-4,6,9H2,(H,18,19);(H,6,7)/t10-,12-,14-;/m0./s1.
What are the key properties of 3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 2.42, 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]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73347567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).