1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid

C13H15BrN2O3 — CID 79722642

IUPAC1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-1-2-10(11(15)7-9)12(17)16-5-3-8(4-6-16)13(18)19/h1-2,7-8H,3-6,15H2,(H,18,19)
InChIKeyZZQNICKDGGICTJ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.97
Rot. Bonds2

About 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid

1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid (PubChem CID 79722642) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
PubChem CID79722642
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-1-2-10(11(15)7-9)12(17)16-5-3-8(4-6-16)13(18)19/h1-2,7-8H,3-6,15H2,(H,18,19)
InChIKeyZZQNICKDGGICTJ-UHFFFAOYSA-N
XLogP1.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.97
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-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
1-(4-bromo-2-hydroxybenzoyl)piperidine-4-carboxamide
CID 47080579
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
1-(2,4-dibromobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107940588
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid (CID 79722642) is 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid is Nc1cc(Br)ccc1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is ZZQNICKDGGICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-1-2-10(11(15)7-9)12(17)16-5-3-8(4-6-16)13(18)19/h1-2,7-8H,3-6,15H2,(H,18,19).
What are the key properties of 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid?
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 79722642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).