1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid

C20H20BrNO3 — CID 69129091

IUPAC1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Br)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C20H20BrNO3/c21-17-9-5-4-8-16(17)12-20(19(24)25)14-22(11-10-18(20)23)13-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25)
InChIKeyJRVDGPDAAXVCIX-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.54
Rot. Bonds5

About 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid

1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid (PubChem CID 69129091) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid
PubChem CID69129091
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Br)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C20H20BrNO3/c21-17-9-5-4-8-16(17)12-20(19(24)25)14-22(11-10-18(20)23)13-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25)
InChIKeyJRVDGPDAAXVCIX-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid (CID 69129091) is 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid is O=C(O)C1(Cc2ccccc2Br)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid?
The InChIKey is JRVDGPDAAXVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c21-17-9-5-4-8-16(17)12-20(19(24)25)14-22(11-10-18(20)23)13-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25).
What are the key properties of 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid?
1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid has a molecular weight of 402.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 69129091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).