2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid

C17H23BrN2O3 — CID 129399166

IUPAC2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C17H23BrN2O3/c1-19(12-17(22)23)14-6-4-9-20(10-8-14)16(21)11-13-5-2-3-7-15(13)18/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyWILYSCQPGINBFQ-CQSZACIVSA-N
MW383.29 g/mol
LogP2.39
Rot. Bonds5

About 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid

2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129399166) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129399166
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C17H23BrN2O3/c1-19(12-17(22)23)14-6-4-9-20(10-8-14)16(21)11-13-5-2-3-7-15(13)18/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyWILYSCQPGINBFQ-CQSZACIVSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
1-[3-(dimethylamino)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 78946629
2-[[2-(2-bromophenyl)acetyl]-cyclopropylamino]acetic acid
CID 119194508
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127
2-[[4-[2-(2-bromophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128973419

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid (CID 129399166) is 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is WILYSCQPGINBFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-19(12-17(22)23)14-6-4-9-20(10-8-14)16(21)11-13-5-2-3-7-15(13)18/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 383.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).