benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C25H22N4O4 — CID 25262357

IUPACbenzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1c1nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c30-25(33-16-17-5-2-1-3-6-17)28-14-4-7-23(28)24-26-21-13-10-19(15-22(21)27-24)18-8-11-20(12-9-18)29(31)32/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,26,27)/t23-/m1/s1
InChIKeyXVNONJVEMLSJPT-HSZRJFAPSA-N
MW442.48 g/mol
LogP5.61
Rot. Bonds5

About benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25262357) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID25262357
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namebenzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1c1nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c30-25(33-16-17-5-2-1-3-6-17)28-14-4-7-23(28)24-26-21-13-10-19(15-22(21)27-24)18-8-11-20(12-9-18)29(31)32/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,26,27)/t23-/m1/s1
InChIKeyXVNONJVEMLSJPT-HSZRJFAPSA-N
XLogP5.61
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 68553080
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
benzyl (2R)-2-[6-(9H-carbazol-3-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262655
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25264825
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
CID 89056405
CID 89056405
3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 67889147
2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
CID 173062561

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 25262357) is benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1c1nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[nH]1.
What is the InChIKey of benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XVNONJVEMLSJPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-25(33-16-17-5-2-1-3-6-17)28-14-4-7-23(28)24-26-21-13-10-19(15-22(21)27-24)18-8-11-20(12-9-18)29(31)32/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,26,27)/t23-/m1/s1.
What are the key properties of benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25262357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).