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

C27H32ClNO3S — CID 69001034

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

4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride (PubChem CID 69001034) has the molecular formula C27H32ClNO3S and a molecular weight of 486.08 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride
• PubChem CID: 69001034
• Molecular Formula: C27H32ClNO3S
• Molecular Weight: 486.08 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
• InChI: InChI=1S/C27H31NO3S.ClH/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);1H/t25-;/m1./s1
• InChIKey: DECSODALHASPBF-VQIWEWKSSA-N
• XLogP: 6.53
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.08
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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;hydrochloride?

The IUPAC name of 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride (CID 69001034) is 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride is Cl.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;hydrochloride?

The InChIKey is DECSODALHASPBF-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H31NO3S.ClH/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);1H/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;hydrochloride?

4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 486.08 g/mol, XLogP of 6.53, 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;hydrochloride is sourced from PubChem (CID 69001034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).