3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid

C15H20BrNO2 — CID 62217880

IUPAC3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO2/c16-14-3-1-2-13(10-14)11-17-8-6-12(7-9-17)4-5-15(18)19/h1-3,10,12H,4-9,11H2,(H,18,19)
InChIKeyFCPFKROIMCGIIY-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.53
Rot. Bonds5

About 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid

3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 62217880) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID62217880
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO2/c16-14-3-1-2-13(10-14)11-17-8-6-12(7-9-17)4-5-15(18)19/h1-3,10,12H,4-9,11H2,(H,18,19)
InChIKeyFCPFKROIMCGIIY-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 75473118
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163349250
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503694

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid (CID 62217880) is 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is FCPFKROIMCGIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-3-1-2-13(10-14)11-17-8-6-12(7-9-17)4-5-15(18)19/h1-3,10,12H,4-9,11H2,(H,18,19).
What are the key properties of 3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 326.23 g/mol, XLogP of 3.53, 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-4-yl]propanoic acid is sourced from PubChem (CID 62217880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).