(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate

C15H23NO5 — CID 162812058

IUPAC(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
SMILESCOc1cc(CC[C@H](C(=O)[O-])[N+](C)(C)C)cc(OC)c1O
InChIInChI=1S/C15H23NO5/c1-16(2,3)11(15(18)19)7-6-10-8-12(20-4)14(17)13(9-10)21-5/h8-9,11H,6-7H2,1-5H3,(H-,17,18,19)/t11-/m1/s1
InChIKeyCQAXHXITAVOZSM-LLVKDONJSA-N
MW297.35 g/mol
LogP0.17
Rot. Bonds7

About (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate

(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate (PubChem CID 162812058) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
PubChem CID162812058
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
SMILESCOc1cc(CC[C@H](C(=O)[O-])[N+](C)(C)C)cc(OC)c1O
InChIInChI=1S/C15H23NO5/c1-16(2,3)11(15(18)19)7-6-10-8-12(20-4)14(17)13(9-10)21-5/h8-9,11H,6-7H2,1-5H3,(H-,17,18,19)/t11-/m1/s1
InChIKeyCQAXHXITAVOZSM-LLVKDONJSA-N
XLogP0.17
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate
CID 163103661
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
4-(3-bromopropyl)-2,6-dimethoxyphenol
CID 53434534
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
2,6-dimethoxy-4-pentylphenol
CID 22625510
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
CID 67960854
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate (CID 162812058) is (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate is COc1cc(CC[C@H](C(=O)[O-])[N+](C)(C)C)cc(OC)c1O.
What is the InChIKey of (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate?
The InChIKey is CQAXHXITAVOZSM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23NO5/c1-16(2,3)11(15(18)19)7-6-10-8-12(20-4)14(17)13(9-10)21-5/h8-9,11H,6-7H2,1-5H3,(H-,17,18,19)/t11-/m1/s1.
What are the key properties of (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate?
(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate has a molecular weight of 297.35 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 162812058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).