(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

C23H32NO3+ — CID 2087372

IUPAC(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccc([C@@H](OC[C@@H](O)C[NH+]2CCCC[C@@H]2CO)c2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3/p+1/t21-,22+,23+/m1/s1
InChIKeyJIYCCBNQEPXSNK-VJBWXMMDSA-O
MW370.51 g/mol
LogP1.89
Rot. Bonds8

About (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 2087372) has the molecular formula C23H32NO3+ and a molecular weight of 370.51 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID2087372
Molecular FormulaC23H32NO3+
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccc([C@@H](OC[C@@H](O)C[NH+]2CCCC[C@@H]2CO)c2ccccc2)cc1
InChIInChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3/p+1/t21-,22+,23+/m1/s1
InChIKeyJIYCCBNQEPXSNK-VJBWXMMDSA-O
XLogP1.89
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol with MolForge

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Related Compounds

(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129376735
(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 11932616
(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7934702
[(2R)-1-[(2,4-dimethylphenyl)methyl]piperidin-1-ium-2-yl]methanol
CID 7428119
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7745987
N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]cyclohexanamine
CID 23276329
(2R)-1-benzhydryloxy-3-(diethylamino)propan-2-ol
CID 2327359
(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7988330
1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
CID 3047852
2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (CID 2087372) is (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is Cc1ccc([C@@H](OC[C@@H](O)C[NH+]2CCCC[C@@H]2CO)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is JIYCCBNQEPXSNK-VJBWXMMDSA-O. The full InChI is InChI=1S/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3/p+1/t21-,22+,23+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 370.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 2087372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).