2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid

C21H30ClN3O5 — CID 171709665

About 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid

2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid (PubChem CID 171709665) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid
• PubChem CID: 171709665
• Molecular Formula: C21H30ClN3O5
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.19
• IUPAC Name: 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid
• SMILES: CN1[C@@H](CC(=O)N2CCOCC2)CC[C@H]1CNC(=O)Cc1cccc(Cl)c1.O=CO
• InChI: InChI=1S/C20H28ClN3O3.CH2O2/c1-23-17(13-20(26)24-7-9-27-10-8-24)5-6-18(23)14-22-19(25)12-15-3-2-4-16(21)11-15;2-1-3/h2-4,11,17-18H,5-10,12-14H2,1H3,(H,22,25);1H,(H,2,3)/t17-,18+;/m1./s1
• InChIKey: AVUFARJDOONUJU-URBRKQAFSA-N
• XLogP: 1.41
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid?

The IUPAC name of 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid (CID 171709665) is 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid?

The canonical SMILES for 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid is CN1[C@@H](CC(=O)N2CCOCC2)CC[C@H]1CNC(=O)Cc1cccc(Cl)c1.O=CO.

What is the InChIKey of 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid?

The InChIKey is AVUFARJDOONUJU-URBRKQAFSA-N. The full InChI is InChI=1S/C20H28ClN3O3.CH2O2/c1-23-17(13-20(26)24-7-9-27-10-8-24)5-6-18(23)14-22-19(25)12-15-3-2-4-16(21)11-15;2-1-3/h2-4,11,17-18H,5-10,12-14H2,1H3,(H,22,25);1H,(H,2,3)/t17-,18+;/m1./s1.

What are the key properties of 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid?

2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid has a molecular weight of 439.94 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]acetamide;formic acid is sourced from PubChem (CID 171709665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).