tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C25H27N5O6 — CID 58384758

About tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384758) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58384758
• Molecular Formula: C25H27N5O6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.20
• IUPAC Name: tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)NCC(=O)c3cccc([N+](=O)[O-])c3)cccc2[nH]1
• InChI: InChI=1S/C25H27N5O6/c1-25(2,3)36-24(33)29-12-6-11-19(29)22-27-18-10-5-9-17(21(18)28-22)23(32)26-14-20(31)15-7-4-8-16(13-15)30(34)35/h4-5,7-10,13,19H,6,11-12,14H2,1-3H3,(H,26,32)(H,27,28)/t19-/m0/s1
• InChIKey: PSMVJADWWREOJP-IBGZPJMESA-N
• XLogP: 4.16
• TPSA: 147.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384758) is tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)NCC(=O)c3cccc([N+](=O)[O-])c3)cccc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PSMVJADWWREOJP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N5O6/c1-25(2,3)36-24(33)29-12-6-11-19(29)22-27-18-10-5-9-17(21(18)28-22)23(32)26-14-20(31)15-7-4-8-16(13-15)30(34)35/h4-5,7-10,13,19H,6,11-12,14H2,1-3H3,(H,26,32)(H,27,28)/t19-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).