(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol

C17H28NO3+ — CID 7058675

IUPAC(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@@H](O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C17H27NO3/c1-13-7-14(2)10-18(9-13)11-15(19)12-21-17-6-4-5-16(8-17)20-3/h4-6,8,13-15,19H,7,9-12H2,1-3H3/p+1/t13-,14+,15-/m0/s1
InChIKeyMWQOZISQLOFXNX-ZNMIVQPWSA-O
MW294.41 g/mol
LogP1.00
Rot. Bonds6

About (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol

(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 7058675) has the molecular formula C17H28NO3+ and a molecular weight of 294.41 g/mol. Its IUPAC name is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID7058675
Molecular FormulaC17H28NO3+
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@@H](O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C17H27NO3/c1-13-7-14(2)10-18(9-13)11-15(19)12-21-17-6-4-5-16(8-17)20-3/h4-6,8,13-15,19H,7,9-12H2,1-3H3/p+1/t13-,14+,15-/m0/s1
InChIKeyMWQOZISQLOFXNX-ZNMIVQPWSA-O
XLogP1.00
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7375715
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 829491
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 42219804
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol (CID 7058675) is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OC[C@@H](O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is MWQOZISQLOFXNX-ZNMIVQPWSA-O. The full InChI is InChI=1S/C17H27NO3/c1-13-7-14(2)10-18(9-13)11-15(19)12-21-17-6-4-5-16(8-17)20-3/h4-6,8,13-15,19H,7,9-12H2,1-3H3/p+1/t13-,14+,15-/m0/s1.
What are the key properties of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 294.41 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 7058675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).