3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid

C15H23NO3S — CID 65065820

IUPAC3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYAQFJZLUGCPMET-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.82
Rot. Bonds6

About 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 65065820) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID65065820
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYAQFJZLUGCPMET-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
CID 65060027
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 82691707
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903980
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
3-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065674
3-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905518
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871552
3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]oxypropanoic acid
CID 63904751
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid (CID 65065820) is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid is Cc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1.
What is the InChIKey of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is YAQFJZLUGCPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 65065820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).