(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol

C14H28NO2+ — CID 42584486

IUPAC(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESC[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCCCC1
InChIInChI=1S/C14H27NO2/c1-12-6-5-7-14(12)17-11-13(16)10-15-8-3-2-4-9-15/h12-14,16H,2-11H2,1H3/p+1/t12-,13-,14-/m0/s1
InChIKeyZSEZJUFXRAHNSD-IHRRRGAJSA-O
MW242.38 g/mol
LogP0.62
Rot. Bonds5

About (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol

(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 42584486) has the molecular formula C14H28NO2+ and a molecular weight of 242.38 g/mol. Its IUPAC name is (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID42584486
Molecular FormulaC14H28NO2+
Molecular Weight242.38 g/mol
Exact Mass242.21
IUPAC Name(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESC[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCCCC1
InChIInChI=1S/C14H27NO2/c1-12-6-5-7-14(12)17-11-13(16)10-15-8-3-2-4-9-15/h12-14,16H,2-11H2,1H3/p+1/t12-,13-,14-/m0/s1
InChIKeyZSEZJUFXRAHNSD-IHRRRGAJSA-O
XLogP0.62
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol (CID 42584486) is (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol is C[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is ZSEZJUFXRAHNSD-IHRRRGAJSA-O. The full InChI is InChI=1S/C14H27NO2/c1-12-6-5-7-14(12)17-11-13(16)10-15-8-3-2-4-9-15/h12-14,16H,2-11H2,1H3/p+1/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol?
(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 242.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 42584486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).