1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid

C16H19BrN2O4 — CID 122083898

IUPAC1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-10-5-6-12(16(22)23)9-19(10)14(20)8-18-15(21)11-3-2-4-13(17)7-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)(H,22,23)
InChIKeyUVVOTSSDRVOZNC-UHFFFAOYSA-N
MW383.24 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083898) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122083898
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-10-5-6-12(16(22)23)9-19(10)14(20)8-18-15(21)11-3-2-4-13(17)7-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)(H,22,23)
InChIKeyUVVOTSSDRVOZNC-UHFFFAOYSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320566
3-bromo-N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 120572721
1-[2-(butanoylamino)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113995
3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113497
(3R,6S)-1-[2-(3-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95313879
3-iodo-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59282800
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid (CID 122083898) is 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is UVVOTSSDRVOZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-10-5-6-12(16(22)23)9-19(10)14(20)8-18-15(21)11-3-2-4-13(17)7-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromobenzoyl)amino]acetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).