3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine

C16H22N2O — CID 71525308

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine
SMILESCCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyTVQVEBXIMQEOQV-HNNXBMFYSA-N
MW258.36 g/mol
LogP2.67
Rot. Bonds5

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine (PubChem CID 71525308) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine
PubChem CID71525308
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine
SMILESCCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyTVQVEBXIMQEOQV-HNNXBMFYSA-N
XLogP2.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine (CID 71525308) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine is CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine?
The InChIKey is TVQVEBXIMQEOQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine has a molecular weight of 258.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-hex-1-ynyl-2-methylpyridine is sourced from PubChem (CID 71525308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).