1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C15H20BrNO4 — CID 43441437

IUPAC1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)c(OC)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-20-13-8-12(16)14(21-2)7-11(13)9-17-5-3-10(4-6-17)15(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVDVJGCNOTIJXCR-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.76
Rot. Bonds5

About 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 43441437) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID43441437
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)c(OC)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-20-13-8-12(16)14(21-2)7-11(13)9-17-5-3-10(4-6-17)15(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVDVJGCNOTIJXCR-UHFFFAOYSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672717
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
CID 122035621
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 62654922
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-3-yl]ethanol
CID 62356314
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-2-carbaldehyde
CID 62654782
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 43441437) is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(CN2CCC(C(=O)O)CC2)c(OC)cc1Br.
What is the InChIKey of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is VDVJGCNOTIJXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-20-13-8-12(16)14(21-2)7-11(13)9-17-5-3-10(4-6-17)15(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 358.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43441437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).