ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate

C25H32ClN5O4 — CID 86625680

About ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate

ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate (PubChem CID 86625680) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
• PubChem CID: 86625680
• Molecular Formula: C25H32ClN5O4
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.21
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
• SMILES: CCOC(=O)CN(Cc1ccccc1Cl)C(=C(C#N)C#N)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H32ClN5O4/c1-5-34-22(32)17-31(15-18-9-6-7-11-21(18)26)23(19(13-27)14-28)30-12-8-10-20(16-30)29-24(33)35-25(2,3)4/h6-7,9,11,20H,5,8,10,12,15-17H2,1-4H3,(H,29,33)/t20-/m1/s1
• InChIKey: OOBSVSGJAICXAT-HXUWFJFHSA-N
• XLogP: 3.95
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?

The IUPAC name of ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate (CID 86625680) is ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate.

What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1Cl)C(=C(C#N)C#N)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?

The InChIKey is OOBSVSGJAICXAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-5-34-22(32)17-31(15-18-9-6-7-11-21(18)26)23(19(13-27)14-28)30-12-8-10-20(16-30)29-24(33)35-25(2,3)4/h6-7,9,11,20H,5,8,10,12,15-17H2,1-4H3,(H,29,33)/t20-/m1/s1.

What are the key properties of ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?

ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate has a molecular weight of 502.02 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate is sourced from PubChem (CID 86625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).