ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate

C32H40N2O3 — CID 68914376

About ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate

ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate (PubChem CID 68914376) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
• PubChem CID: 68914376
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
• SMILES: CCOC(=O)CCCCCC(=O)N1C[C@@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C32H40N2O3/c1-3-37-32(36)20-9-5-8-19-31(35)34-22-27(30(23-34)26-13-6-4-7-14-26)21-33-24(2)28-18-12-16-25-15-10-11-17-29(25)28/h4,6-7,10-18,24,27,30,33H,3,5,8-9,19-23H2,1-2H3/t24-,27-,30-/m1/s1
• InChIKey: PNBIAZATJIEMFQ-UCVANPEUSA-N
• XLogP: 6.25
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate?

The IUPAC name of ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate (CID 68914376) is ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate.

What is the SMILES notation for ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate?

The canonical SMILES for ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)N1C[C@@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1.

What is the InChIKey of ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate?

The InChIKey is PNBIAZATJIEMFQ-UCVANPEUSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-3-37-32(36)20-9-5-8-19-31(35)34-22-27(30(23-34)26-13-6-4-7-14-26)21-33-24(2)28-18-12-16-25-15-10-11-17-29(25)28/h4,6-7,10-18,24,27,30,33H,3,5,8-9,19-23H2,1-2H3/t24-,27-,30-/m1/s1.

What are the key properties of ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate?

ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate has a molecular weight of 500.68 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate is sourced from PubChem (CID 68914376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).