2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride

C25H28ClNO2 — CID 67296019

About 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride

2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride (PubChem CID 67296019) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride
• PubChem CID: 67296019
• Molecular Formula: C25H28ClNO2
• Molecular Weight: 409.96 g/mol
• Exact Mass: 409.18
• IUPAC Name: 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride
• SMILES: C[C@@H](N[C@H]1CC[C@@H](c2cccc(CC(=O)O)c2)C1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C25H27NO2.ClH/c1-17(23-11-5-8-19-7-2-3-10-24(19)23)26-22-13-12-21(16-22)20-9-4-6-18(14-20)15-25(27)28;/h2-11,14,17,21-22,26H,12-13,15-16H2,1H3,(H,27,28);1H/t17-,21-,22+;/m1./s1
• InChIKey: IMTIIKCNWGDDTJ-HYFSLMIVSA-N
• XLogP: 5.88
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride (CID 67296019) is 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride is C[C@@H](N[C@H]1CC[C@@H](c2cccc(CC(=O)O)c2)C1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride?

The InChIKey is IMTIIKCNWGDDTJ-HYFSLMIVSA-N. The full InChI is InChI=1S/C25H27NO2.ClH/c1-17(23-11-5-8-19-7-2-3-10-24(19)23)26-22-13-12-21(16-22)20-9-4-6-18(14-20)15-25(27)28;/h2-11,14,17,21-22,26H,12-13,15-16H2,1H3,(H,27,28);1H/t17-,21-,22+;/m1./s1.

What are the key properties of 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride?

2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 67296019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).