N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide

C21H26N4O4 — CID 11429436

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide (PubChem CID 11429436) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide
• PubChem CID: 11429436
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide
• SMILES: CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
• InChI: InChI=1S/C21H26N4O4/c1-23(21(27)13-22-17-7-9-18(10-8-17)25(28)29)20(16-5-3-2-4-6-16)15-24-12-11-19(26)14-24/h2-10,19-20,22,26H,11-15H2,1H3/t19-,20+/m0/s1
• InChIKey: VXIVRXFVALQQLI-VQTJNVASSA-N
• XLogP: 2.27
• TPSA: 98.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide?

The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide (CID 11429436) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide.

What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide?

The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide is CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.

What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide?

The InChIKey is VXIVRXFVALQQLI-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-23(21(27)13-22-17-7-9-18(10-8-17)25(28)29)20(16-5-3-2-4-6-16)15-24-12-11-19(26)14-24/h2-10,19-20,22,26H,11-15H2,1H3/t19-,20+/m0/s1.

What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide?

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitroanilino)acetamide is sourced from PubChem (CID 11429436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).