4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid

C27H31NO3S — CID 46888241

IUPAC4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C27H31NO3S/c29-27(30)5-3-16-28-15-2-1-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h6-14,17,20,25H,1-5,15-16,18-19H2,(H,29,30)/t25-/m1/s1
InChIKeyFQHGCKUMBBZBFX-RUZDIDTESA-N
MW449.62 g/mol
LogP6.10
Rot. Bonds10

About 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid

4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid (PubChem CID 46888241) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid
PubChem CID46888241
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C27H31NO3S/c29-27(30)5-3-16-28-15-2-1-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h6-14,17,20,25H,1-5,15-16,18-19H2,(H,29,30)/t25-/m1/s1
InChIKeyFQHGCKUMBBZBFX-RUZDIDTESA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

(S)-2-((4-(4-(thiophen-3-yl)phenoxy)phenoxy)methyl)piperidine
CID 46888240
3-{Methyl-[3-(4-thiophen-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid
CID 9862473
3-{Methyl-[3-(4-thiophen-2-ylmethyl-phenoxy)-propyl]-amino}-propionic acid
CID 9927621
{Methyl-[2-(3-thiophen-2-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 11405950
{Methyl-[2-(3-thiophen-3-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 44444276
{Methyl-[2-(3-thiophen-2-ylmethyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 44444258
2-[2-[4-(4-Methoxy-3-methylphenyl)-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetic acid
CID 44444287
1-[4,4-Bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
CID 45265768
(S)-2-((4-(4-(thiophen-2-yl)benzyl)phenoxy)methyl)piperidine
CID 46888192
(S)-2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidine
CID 46888239
1-[4,4-Bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263320
1-[2-[2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
CID 44456112

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid (CID 46888241) is 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid is O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1.
What is the InChIKey of 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The InChIKey is FQHGCKUMBBZBFX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31NO3S/c29-27(30)5-3-16-28-15-2-1-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h6-14,17,20,25H,1-5,15-16,18-19H2,(H,29,30)/t25-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid has a molecular weight of 449.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 46888241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).