ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

C25H33ClN4O5 — CID 58874370

About ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (PubChem CID 58874370) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• PubChem CID: 58874370
• Molecular Formula: C25H33ClN4O5
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.21
• IUPAC Name: ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C(C)=O)nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H33ClN4O5/c1-6-34-22(32)21-20(16(2)31)28-23(30(21)14-17-10-7-8-12-19(17)26)29-13-9-11-18(15-29)27-24(33)35-25(3,4)5/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,27,33)/t18-/m1/s1
• InChIKey: ZJGBAPNLKBIPLK-GOSISDBHSA-N
• XLogP: 4.46
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (CID 58874370) is ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is CCOC(=O)c1c(C(C)=O)nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl.

What is the InChIKey of ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The InChIKey is ZJGBAPNLKBIPLK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-6-34-22(32)21-20(16(2)31)28-23(30(21)14-17-10-7-8-12-19(17)26)29-13-9-11-18(15-29)27-24(33)35-25(3,4)5/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,27,33)/t18-/m1/s1.

What are the key properties of ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate has a molecular weight of 505.02 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is sourced from PubChem (CID 58874370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).