3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid

C16H22BrNO2 — CID 81046962

IUPAC3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO2/c1-12(8-16(19)20)14-5-3-7-18(11-14)10-13-4-2-6-15(17)9-13/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyLCECNFXGYNAVBM-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.77
Rot. Bonds5

About 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 81046962) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
PubChem CID81046962
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO2/c1-12(8-16(19)20)14-5-3-7-18(11-14)10-13-4-2-6-15(17)9-13/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyLCECNFXGYNAVBM-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid (CID 81046962) is 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is LCECNFXGYNAVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(8-16(19)20)14-5-3-7-18(11-14)10-13-4-2-6-15(17)9-13/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 340.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).