1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid

C18H19BrN2O2 — CID 146265884

IUPAC1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2cccnc2Br)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19BrN2O2/c19-16-15(7-4-10-20-16)18(17(22)23)8-11-21(12-9-18)13-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,22,23)
InChIKeyMWNUTOUVNHHRRR-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.46
Rot. Bonds4

About 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid

1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 146265884) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid
PubChem CID146265884
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2cccnc2Br)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19BrN2O2/c19-16-15(7-4-10-20-16)18(17(22)23)8-11-21(12-9-18)13-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,22,23)
InChIKeyMWNUTOUVNHHRRR-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid (CID 146265884) is 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid is O=C(O)C1(c2cccnc2Br)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is MWNUTOUVNHHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-15(7-4-10-20-16)18(17(22)23)8-11-21(12-9-18)13-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,22,23).
What are the key properties of 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid?
1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 375.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bromo-3-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 146265884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).