3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid

C13H18BrNO3S — CID 55252471

IUPAC3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H18BrNO3S/c14-11-4-8-19-12(11)9-15-5-1-10(2-6-15)18-7-3-13(16)17/h4,8,10H,1-3,5-7,9H2,(H,16,17)
InChIKeyNFOPWFHAVOCNKP-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.97
Rot. Bonds6

About 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 55252471) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID55252471
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H18BrNO3S/c14-11-4-8-19-12(11)9-15-5-1-10(2-6-15)18-7-3-13(16)17/h4,8,10H,1-3,5-7,9H2,(H,16,17)
InChIKeyNFOPWFHAVOCNKP-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid (CID 55252471) is 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(Cc2sccc2Br)CC1.
What is the InChIKey of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is NFOPWFHAVOCNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-11-4-8-19-12(11)9-15-5-1-10(2-6-15)18-7-3-13(16)17/h4,8,10H,1-3,5-7,9H2,(H,16,17).
What are the key properties of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 348.26 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 55252471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).