1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

C15H19BrFNO2 — CID 104599079

IUPAC1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC(c1cc(Br)ccc1F)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C15H19BrFNO2/c1-10(12-9-11(16)5-6-13(12)17)18-8-4-3-7-15(18,2)14(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyMZEZSOYYBCHCQR-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.98
Rot. Bonds3

About 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid

1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104599079) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104599079
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC(c1cc(Br)ccc1F)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C15H19BrFNO2/c1-10(12-9-11(16)5-6-13(12)17)18-8-4-3-7-15(18,2)14(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyMZEZSOYYBCHCQR-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599257
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071230
1-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599037
1-[1-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071323
1-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 82973699
2-methyl-1-(1-pyridin-4-ylethyl)pyrrolidine-2-carboxylic acid
CID 65070819
(5-bromo-2-fluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanol
CID 79742832
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
1-[1-(3-bromophenyl)propyl]-2-methylpyrrolidine-2-carboxylic acid
CID 114079270
2-[1-[1-(5-bromo-2-fluorophenyl)ethyl]azetidin-3-yl]acetic acid
CID 82973801
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid (CID 104599079) is 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is CC(c1cc(Br)ccc1F)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is MZEZSOYYBCHCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-10(12-9-11(16)5-6-13(12)17)18-8-4-3-7-15(18,2)14(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid?
1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104599079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).