2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride

C32H33ClN2O4 — CID 68910452

About 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride

2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride (PubChem CID 68910452) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
• PubChem CID: 68910452
• Molecular Formula: C32H33ClN2O4
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
• SMILES: C[C@@H](NC[C@H]1CN(C(=O)c2ccc(OCC(=O)O)cc2)C[C@@H]1c1ccccc1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C32H32N2O4.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-18-26-19-34(20-30(26)24-8-3-2-4-9-24)32(37)25-14-16-27(17-15-25)38-21-31(35)36;/h2-17,22,26,30,33H,18-21H2,1H3,(H,35,36);1H/t22-,26+,30-;/m1./s1
• InChIKey: XCMADJDYUOEUCE-CPNZDMPVSA-N
• XLogP: 5.93
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride?

The IUPAC name of 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride (CID 68910452) is 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride.

What is the SMILES notation for 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride?

The canonical SMILES for 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride is C[C@@H](NC[C@H]1CN(C(=O)c2ccc(OCC(=O)O)cc2)C[C@@H]1c1ccccc1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride?

The InChIKey is XCMADJDYUOEUCE-CPNZDMPVSA-N. The full InChI is InChI=1S/C32H32N2O4.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-18-26-19-34(20-30(26)24-8-3-2-4-9-24)32(37)25-14-16-27(17-15-25)38-21-31(35)36;/h2-17,22,26,30,33H,18-21H2,1H3,(H,35,36);1H/t22-,26+,30-;/m1./s1.

What are the key properties of 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride?

2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 68910452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).