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

C29H35ClN2O4 — CID 68916594

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

2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride (PubChem CID 68916594) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
• PubChem CID: 68916594
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
• SMILES: C[C@@H](NC[C@@H]1CN(C(=O)OCC(C)(C)C(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C29H34N2O4.ClH/c1-20(24-15-9-13-21-12-7-8-14-25(21)24)30-16-23-17-31(18-26(23)22-10-5-4-6-11-22)28(34)35-19-29(2,3)27(32)33;/h4-15,20,23,26,30H,16-19H2,1-3H3,(H,32,33);1H/t20-,23-,26-;/m1./s1
• InChIKey: SBOIGYKVKVOPQD-CFZOLBJCSA-N
• XLogP: 5.88
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride (CID 68916594) is 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride.

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

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

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

The InChIKey is SBOIGYKVKVOPQD-CFZOLBJCSA-N. The full InChI is InChI=1S/C29H34N2O4.ClH/c1-20(24-15-9-13-21-12-7-8-14-25(21)24)30-16-23-17-31(18-26(23)22-10-5-4-6-11-22)28(34)35-19-29(2,3)27(32)33;/h4-15,20,23,26,30H,16-19H2,1-3H3,(H,32,33);1H/t20-,23-,26-;/m1./s1.

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

2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride has a molecular weight of 511.06 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride is sourced from PubChem (CID 68916594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).