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

C14H16BrNO3 — CID 63133748

IUPAC1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19)6-3-7-16(9-14)12(17)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyKNCAHTJTDQYGJC-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.78
Rot. Bonds2

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

1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133748) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID63133748
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19)6-3-7-16(9-14)12(17)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyKNCAHTJTDQYGJC-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136091
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107981448
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 115867016
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid (CID 63133748) is 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is KNCAHTJTDQYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(13(18)19)6-3-7-16(9-14)12(17)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid?
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).