(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate

C29H37N5O9Si — CID 18638798

About (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate

(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 18638798) has the molecular formula C29H37N5O9Si and a molecular weight of 627.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 18638798
• Molecular Formula: C29H37N5O9Si
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.24
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C2=NCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C29H37N5O9Si/c1-29(2,3)44(4,5)43-24-16-25(32(17-24)28(36)42-19-21-8-12-23(13-9-21)34(39)40)26-30-14-15-31(26)27(35)41-18-20-6-10-22(11-7-20)33(37)38/h6-13,24-25H,14-19H2,1-5H3/t24-,25+/m1/s1
• InChIKey: LXXHAKARZUHDED-RPBOFIJWSA-N
• XLogP: 5.66
• TPSA: 166.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate (CID 18638798) is (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C2=NCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is LXXHAKARZUHDED-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H37N5O9Si/c1-29(2,3)44(4,5)43-24-16-25(32(17-24)28(36)42-19-21-8-12-23(13-9-21)34(39)40)26-30-14-15-31(26)27(35)41-18-20-6-10-22(11-7-20)33(37)38/h6-13,24-25H,14-19H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate?

(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 627.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 18638798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).