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

C26H30ClNO3S — CID 69000130

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

4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (PubChem CID 69000130) has the molecular formula C26H30ClNO3S and a molecular weight of 472.05 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
• PubChem CID: 69000130
• Molecular Formula: C26H30ClNO3S
• Molecular Weight: 472.05 g/mol
• Exact Mass: 471.16
• IUPAC Name: 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCN1CCC[C@@H]1COc1ccc(Cc2ccc(-c3cccs3)cc2)cc1
• InChI: InChI=1S/C26H29NO3S.ClH/c28-26(29)6-2-16-27-15-1-4-23(27)19-30-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-3-17-31-25;/h3,5,7-14,17,23H,1-2,4,6,15-16,18-19H2,(H,28,29);1H/t23-;/m1./s1
• InChIKey: GRODTPHYNBKJGH-GNAFDRTKSA-N
• XLogP: 6.14
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.05
LogP ≤ 5	6.14
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-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (CID 69000130) is 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

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

The canonical SMILES for 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCN1CCC[C@@H]1COc1ccc(Cc2ccc(-c3cccs3)cc2)cc1.

What is the InChIKey of 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

The InChIKey is GRODTPHYNBKJGH-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H29NO3S.ClH/c28-26(29)6-2-16-27-15-1-4-23(27)19-30-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-3-17-31-25;/h3,5,7-14,17,23H,1-2,4,6,15-16,18-19H2,(H,28,29);1H/t23-;/m1./s1.

What are the key properties of 4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?

4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 472.05 g/mol, XLogP of 6.14, 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-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 69000130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).