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

C14H18BrNO4 — CID 65053978

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(CN2CCCC(C(=O)O)C2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-20-12-6-9(5-11(15)13(12)17)7-16-4-2-3-10(8-16)14(18)19/h5-6,10,17H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyUFMRIXQNZAJVGG-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.46
Rot. Bonds4

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

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 65053978) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID65053978
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(CN2CCCC(C(=O)O)C2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-20-12-6-9(5-11(15)13(12)17)7-16-4-2-3-10(8-16)14(18)19/h5-6,10,17H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyUFMRIXQNZAJVGG-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

(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82983196
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
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
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 65053978) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(CN2CCCC(C(=O)O)C2)cc(Br)c1O.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UFMRIXQNZAJVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-20-12-6-9(5-11(15)13(12)17)7-16-4-2-3-10(8-16)14(18)19/h5-6,10,17H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 65053978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).