(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

C19H28NO2+ — CID 7371477

IUPAC(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc([C@@H]2C=CCC2)cc1)C[NH+]1CCCCC1
InChIInChI=1S/C19H27NO2/c21-18(14-20-12-4-1-5-13-20)15-22-19-10-8-17(9-11-19)16-6-2-3-7-16/h2,6,8-11,16,18,21H,1,3-5,7,12-15H2/p+1/t16-,18+/m1/s1
InChIKeyOOORMPLAZXXCBH-AEFFLSMTSA-O
MW302.44 g/mol
LogP1.93
Rot. Bonds6

About (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 7371477) has the molecular formula C19H28NO2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID7371477
Molecular FormulaC19H28NO2+
Molecular Weight302.44 g/mol
Exact Mass302.21
IUPAC Name(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc([C@@H]2C=CCC2)cc1)C[NH+]1CCCCC1
InChIInChI=1S/C19H27NO2/c21-18(14-20-12-4-1-5-13-20)15-22-19-10-8-17(9-11-19)16-6-2-3-7-16/h2,6,8-11,16,18,21H,1,3-5,7,12-15H2/p+1/t16-,18+/m1/s1
InChIKeyOOORMPLAZXXCBH-AEFFLSMTSA-O
XLogP1.93
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 6550525
(2S)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51621551
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 7460208
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (CID 7371477) is (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is O[C@H](COc1ccc([C@@H]2C=CCC2)cc1)C[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is OOORMPLAZXXCBH-AEFFLSMTSA-O. The full InChI is InChI=1S/C19H27NO2/c21-18(14-20-12-4-1-5-13-20)15-22-19-10-8-17(9-11-19)16-6-2-3-7-16/h2,6,8-11,16,18,21H,1,3-5,7,12-15H2/p+1/t16-,18+/m1/s1.
What are the key properties of (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 302.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 7371477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).