1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

C18H19BrN2O2 — CID 4266233

IUPAC1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccccn2)C1
InChIInChI=1S/C18H19BrN2O2/c19-15-8-6-13(7-9-15)17(16-5-1-2-10-20-16)21-11-3-4-14(12-21)18(22)23/h1-2,5-10,14,17H,3-4,11-12H2,(H,22,23)
InChIKeyMJWCPLNRRGHQBO-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.73
Rot. Bonds4

About 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4266233) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4266233
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccccn2)C1
InChIInChI=1S/C18H19BrN2O2/c19-15-8-6-13(7-9-15)17(16-5-1-2-10-20-16)21-11-3-4-14(12-21)18(22)23/h1-2,5-10,14,17H,3-4,11-12H2,(H,22,23)
InChIKeyMJWCPLNRRGHQBO-UHFFFAOYSA-N
XLogP3.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
1-[(4-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3630163
1-[pyridin-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5201610
1-[(3-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3494421
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376
1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3920977
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (CID 4266233) is 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccccn2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is MJWCPLNRRGHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-15-8-6-13(7-9-15)17(16-5-1-2-10-20-16)21-11-3-4-14(12-21)18(22)23/h1-2,5-10,14,17H,3-4,11-12H2,(H,22,23).
What are the key properties of 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 375.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4266233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).