1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid

C14H17BrN2O3 — CID 107813364

IUPAC1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H17BrN2O3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-11(15)12(16)7-9/h2-3,7-8,10H,4-6,16H2,1H3,(H,19,20)
InChIKeySLJLGTNAPHCWDK-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.36
Rot. Bonds2

About 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid

1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 107813364) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID107813364
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H17BrN2O3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-11(15)12(16)7-9/h2-3,7-8,10H,4-6,16H2,1H3,(H,19,20)
InChIKeySLJLGTNAPHCWDK-UHFFFAOYSA-N
XLogP2.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741784
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
1-[2-(aminomethyl)pyridine-4-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106742890
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741803
1-[(2,6-dibromophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 107601848
1-(6-methoxypyridine-3-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741779

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid (CID 107813364) is 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is SLJLGTNAPHCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-11(15)12(16)7-9/h2-3,7-8,10H,4-6,16H2,1H3,(H,19,20).
What are the key properties of 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107813364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).