[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C22H28N2O3 — CID 9062697

About [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9062697) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 9062697
• Molecular Formula: C22H28N2O3
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.21
• IUPAC Name: [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c(C)n1C1CC1
• InChI: InChI=1S/C22H28N2O3/c1-13(2)18-8-6-7-9-20(18)23-21(25)16(5)27-22(26)19-12-14(3)24(15(19)4)17-10-11-17/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,23,25)/t16-/m0/s1
• InChIKey: VXWFRDUDOVFUQR-INIZCTEOSA-N
• XLogP: 4.75
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 9062697) is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c(C)n1C1CC1.

What is the InChIKey of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is VXWFRDUDOVFUQR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13(2)18-8-6-7-9-20(18)23-21(25)16(5)27-22(26)19-12-14(3)24(15(19)4)17-10-11-17/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,23,25)/t16-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9062697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).