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

C14H17BrN2O3 — CID 107813100

IUPAC1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(13(19)20)5-2-6-17(8-14)12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8,16H2,1H3,(H,19,20)
InChIKeyFFXLNDOZCMDNHC-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.36
Rot. Bonds2

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

1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 107813100) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID107813100
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(13(19)20)5-2-6-17(8-14)12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8,16H2,1H3,(H,19,20)
InChIKeyFFXLNDOZCMDNHC-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-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 115867016
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
1-[4-(dimethylamino)benzoyl]-3-methylpiperidine-3-carboxylic acid
CID 63133492
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid (CID 107813100) is 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2ccc(Br)c(N)c2)C1.
What is the InChIKey of 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is FFXLNDOZCMDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(13(19)20)5-2-6-17(8-14)12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,2,5-6,8,16H2,1H3,(H,19,20).
What are the key properties of 1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-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)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 107813100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).