1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C14H18BrNO4 — CID 65056254

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-20-12-7-9(6-11(15)13(12)17)8-16-4-2-10(3-5-16)14(18)19/h6-7,10,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyZVZPZKKFYOCIOU-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.46
Rot. Bonds4

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 65056254) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID65056254
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-20-12-7-9(6-11(15)13(12)17)8-16-4-2-10(3-5-16)14(18)19/h6-7,10,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyZVZPZKKFYOCIOU-UHFFFAOYSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
2-bromo-6-methoxy-4-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263660
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
CID 114960179

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 65056254) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(CN2CCC(C(=O)O)CC2)cc(Br)c1O.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ZVZPZKKFYOCIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-20-12-7-9(6-11(15)13(12)17)8-16-4-2-10(3-5-16)14(18)19/h6-7,10,17H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 344.21 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 65056254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).