2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid

C14H18BrNO2 — CID 117013353

IUPAC2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
SMILESCC1(CC(=O)O)CCCN(c2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-14(9-13(17)18)6-3-7-16(10-14)12-5-2-4-11(15)8-12/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyXIJKGVIKNATVAK-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.53
Rot. Bonds3

About 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid

2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid (PubChem CID 117013353) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
PubChem CID117013353
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
SMILESCC1(CC(=O)O)CCCN(c2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-14(9-13(17)18)6-3-7-16(10-14)12-5-2-4-11(15)8-12/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyXIJKGVIKNATVAK-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-methyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetic acid
CID 117013143
2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013336
2-[7-(3-bromophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 84612005
[1-(3-bromophenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012425
1-(3-bromophenyl)pyrrolidine
CID 7016459
2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid
CID 117002654
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
2-[3-methyl-1-(1-phenylethyl)piperidin-3-yl]acetic acid
CID 117013320
[1-(3-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024971
1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025219
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017376
[4-(3-bromophenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 170459085

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid (CID 117013353) is 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid is CC1(CC(=O)O)CCCN(c2cccc(Br)c2)C1.
What is the InChIKey of 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid?
The InChIKey is XIJKGVIKNATVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(9-13(17)18)6-3-7-16(10-14)12-5-2-4-11(15)8-12/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid?
2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 117013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).