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

C18H19BrN2O2 — CID 3920977

IUPAC1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccnc2)C1
InChIInChI=1S/C18H19BrN2O2/c19-16-7-5-13(6-8-16)17(14-3-1-9-20-11-14)21-10-2-4-15(12-21)18(22)23/h1,3,5-9,11,15,17H,2,4,10,12H2,(H,22,23)
InChIKeyYXBRPBLDXANUCQ-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.73
Rot. Bonds4

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

1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3920977) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3920977
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccnc2)C1
InChIInChI=1S/C18H19BrN2O2/c19-16-7-5-13(6-8-16)17(14-3-1-9-20-11-14)21-10-2-4-15(12-21)18(22)23/h1,3,5-9,11,15,17H,2,4,10,12H2,(H,22,23)
InChIKeyYXBRPBLDXANUCQ-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-3-ylmethyl]piperidine-3-carboxylic acid
CID 5009193
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
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-[furan-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3632610
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[(5-fluoro-2-methoxyphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3942168
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid (CID 3920977) is 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccnc2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is YXBRPBLDXANUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-7-5-13(6-8-16)17(14-3-1-9-20-11-14)21-10-2-4-15(12-21)18(22)23/h1,3,5-9,11,15,17H,2,4,10,12H2,(H,22,23).
What are the key properties of 1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-bromophenyl)-pyridin-3-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-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3920977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).