[1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C21H24N4O3 — CID 150728755

About [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 150728755) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 150728755
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: C#Cc1ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)O)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C21H24N4O3/c1-4-14-7-9-15(10-8-14)16-12-22-19(23-16)17-6-5-11-25(17)20(26)18(13(2)3)24-21(27)28/h1,7-10,12-13,17-18,24H,5-6,11H2,2-3H3,(H,22,23)(H,27,28)
• InChIKey: JRJVCGFZTNGGPU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 150728755) is [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is C#Cc1ccc(-c2cnc(C3CCCN3C(=O)C(NC(=O)O)C(C)C)[nH]2)cc1.

What is the InChIKey of [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is JRJVCGFZTNGGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-14-7-9-15(10-8-14)16-12-22-19(23-16)17-6-5-11-25(17)20(26)18(13(2)3)24-21(27)28/h1,7-10,12-13,17-18,24H,5-6,11H2,2-3H3,(H,22,23)(H,27,28).

What are the key properties of [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 380.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 150728755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).