2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide

C20H21N3O5 — CID 97257617

About 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide

2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide (PubChem CID 97257617) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide
• PubChem CID: 97257617
• Molecular Formula: C20H21N3O5
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.15
• IUPAC Name: 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide
• SMILES: Cc1nc2ccc(NC(=O)C(=O)N3CCC[C@H]3C[C@H](O)c3ccco3)cc2o1
• InChI: InChI=1S/C20H21N3O5/c1-12-21-15-7-6-13(10-18(15)28-12)22-19(25)20(26)23-8-2-4-14(23)11-16(24)17-5-3-9-27-17/h3,5-7,9-10,14,16,24H,2,4,8,11H2,1H3,(H,22,25)/t14-,16-/m0/s1
• InChIKey: VZLBTYJSKUEKEV-HOCLYGCPSA-N
• XLogP: 2.78
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide?

The IUPAC name of 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide (CID 97257617) is 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide.

What is the SMILES notation for 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide?

The canonical SMILES for 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide is Cc1nc2ccc(NC(=O)C(=O)N3CCC[C@H]3C[C@H](O)c3ccco3)cc2o1.

What is the InChIKey of 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide?

The InChIKey is VZLBTYJSKUEKEV-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-21-15-7-6-13(10-18(15)28-12)22-19(25)20(26)23-8-2-4-14(23)11-16(24)17-5-3-9-27-17/h3,5-7,9-10,14,16,24H,2,4,8,11H2,1H3,(H,22,25)/t14-,16-/m0/s1.

What are the key properties of 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide?

2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide has a molecular weight of 383.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxoacetamide is sourced from PubChem (CID 97257617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).