1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid

C16H20BrNO3 — CID 63134622

IUPAC1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-2-16(15(20)21)7-4-8-18(11-16)14(19)10-12-5-3-6-13(17)9-12/h3,5-6,9H,2,4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyZXGLXJBUJSDYGE-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.10
Rot. Bonds4

About 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid

1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63134622) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63134622
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO3/c1-2-16(15(20)21)7-4-8-18(11-16)14(19)10-12-5-3-6-13(17)9-12/h3,5-6,9H,2,4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyZXGLXJBUJSDYGE-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146140
3-ethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63145264
(3S)-1-[2-(3-bromophenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 129486382
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 97113303
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
3-ethyl-1-(2-pyridin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63146595
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid (CID 63134622) is 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is ZXGLXJBUJSDYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-16(15(20)21)7-4-8-18(11-16)14(19)10-12-5-3-6-13(17)9-12/h3,5-6,9H,2,4,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63134622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).