3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

C15H19BrClNO3 — CID 83233579

IUPAC3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C15H19BrClNO3/c16-13-9-11(1-2-14(13)17)10-18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8,10H2,(H,19,20)
InChIKeyVSDQZNPNWNUVSX-UHFFFAOYSA-N
MW376.68 g/mol
LogP3.56
Rot. Bonds6

About 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 83233579) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID83233579
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C15H19BrClNO3/c16-13-9-11(1-2-14(13)17)10-18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8,10H2,(H,19,20)
InChIKeyVSDQZNPNWNUVSX-UHFFFAOYSA-N
XLogP3.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
3-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065674
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903980
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
2-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 81441772
3-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905518
2-[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696145
(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (CID 83233579) is 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(Cc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is VSDQZNPNWNUVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c16-13-9-11(1-2-14(13)17)10-18-6-3-12(4-7-18)21-8-5-15(19)20/h1-2,9,12H,3-8,10H2,(H,19,20).
What are the key properties of 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 376.68 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 83233579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).