1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

C15H20BrNO2 — CID 65064952

IUPAC1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1ccccc1Br)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-11(12-5-3-4-6-13(12)16)17-9-7-15(2,8-10-17)14(18)19/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyBFHWIDYQHVUXCT-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.70
Rot. Bonds3

About 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 65064952) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID65064952
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1ccccc1Br)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-11(12-5-3-4-6-13(12)16)17-9-7-15(2,8-10-17)14(18)19/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyBFHWIDYQHVUXCT-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
1-[1-(2-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064270
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
2-[4-[1-(2-bromophenyl)ethyl]piperazin-1-yl]ethanol
CID 47520556
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068532
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (CID 65064952) is 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is CC(c1ccccc1Br)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is BFHWIDYQHVUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11(12-5-3-4-6-13(12)16)17-9-7-15(2,8-10-17)14(18)19/h3-6,11H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).