1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid

C16H20BrNO3 — CID 114421829

IUPAC1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CCc2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-4,10-11,14H,5-9H2,1H3,(H,20,21)
InChIKeyCLGNUSISHDHMHH-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.09
Rot. Bonds4

About 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid

1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114421829) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114421829
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CCc2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-4,10-11,14H,5-9H2,1H3,(H,20,21)
InChIKeyCLGNUSISHDHMHH-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
CID 114421761
1-[3-(4-hydroxyphenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 167778785
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436
3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 127122318
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 103441123
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid (CID 114421829) is 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)CCc2cccc(Br)c2)C(C(=O)O)C1.
What is the InChIKey of 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is CLGNUSISHDHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-4,10-11,14H,5-9H2,1H3,(H,20,21).
What are the key properties of 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid?
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114421829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).