2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

C15H22N2O4 — CID 65062599

IUPAC2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CN2CCN(C(C)C(=O)O)CC2)ccc1O
InChIInChI=1S/C15H22N2O4/c1-11(15(19)20)17-7-5-16(6-8-17)10-12-3-4-13(18)14(9-12)21-2/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyUWQGWNCFOMUDCK-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 65062599) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID65062599
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CN2CCN(C(C)C(=O)O)CC2)ccc1O
InChIInChI=1S/C15H22N2O4/c1-11(15(19)20)17-7-5-16(6-8-17)10-12-3-4-13(18)14(9-12)21-2/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyUWQGWNCFOMUDCK-UHFFFAOYSA-N
XLogP0.99
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8721291
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (CID 65062599) is 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is COc1cc(CN2CCN(C(C)C(=O)O)CC2)ccc1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is UWQGWNCFOMUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(15(19)20)17-7-5-16(6-8-17)10-12-3-4-13(18)14(9-12)21-2/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).