1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid

C21H25BrN2O3 — CID 4527178

IUPAC1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(Cc1ccccn1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H25BrN2O3/c1-2-27-20-10-9-15(22)13-17(20)19(14-16-7-3-5-11-23-16)24-12-6-4-8-18(24)21(25)26/h3,5,7,9-11,13,18-19H,2,4,6,8,12,14H2,1H3,(H,25,26)
InChIKeyGFCVYQYBFCDJJN-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.47
Rot. Bonds7

About 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid

1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid (PubChem CID 4527178) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
PubChem CID4527178
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(Cc1ccccn1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H25BrN2O3/c1-2-27-20-10-9-15(22)13-17(20)19(14-16-7-3-5-11-23-16)24-12-6-4-8-18(24)21(25)26/h3,5,7,9-11,13,18-19H,2,4,6,8,12,14H2,1H3,(H,25,26)
InChIKeyGFCVYQYBFCDJJN-UHFFFAOYSA-N
XLogP4.47
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-2-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 5236155
1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 3930999
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 5175669
1-(1,2-dipyridin-2-ylethyl)piperidine-2-carboxylic acid
CID 4286493
1-[2-pyridin-2-yl-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-2-carboxylic acid
CID 4269127
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid (CID 4527178) is 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(Cc1ccccn1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid?
The InChIKey is GFCVYQYBFCDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-2-27-20-10-9-15(22)13-17(20)19(14-16-7-3-5-11-23-16)24-12-6-4-8-18(24)21(25)26/h3,5,7,9-11,13,18-19H,2,4,6,8,12,14H2,1H3,(H,25,26).
What are the key properties of 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid?
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid has a molecular weight of 433.35 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4527178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).