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

C26H33ClN4O4 — CID 143310372

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

ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate (PubChem CID 143310372) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate
• PubChem CID: 143310372
• Molecular Formula: C26H33ClN4O4
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.22
• IUPAC Name: ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c(C#N)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C26H33ClN4O4/c1-6-34-24(32)22-17(2)20(14-28)23(31(22)15-18-10-7-8-12-21(18)27)30-13-9-11-19(16-30)29-25(33)35-26(3,4)5/h7-8,10,12,19H,6,9,11,13,15-16H2,1-5H3,(H,29,33)/t19-/m1/s1
• InChIKey: MLEYFKJBQBUREI-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate (CID 143310372) is ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate.

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

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

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

The InChIKey is MLEYFKJBQBUREI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-6-34-24(32)22-17(2)20(14-28)23(31(22)15-18-10-7-8-12-21(18)27)30-13-9-11-19(16-30)29-25(33)35-26(3,4)5/h7-8,10,12,19H,6,9,11,13,15-16H2,1-5H3,(H,29,33)/t19-/m1/s1.

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

ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate has a molecular weight of 501.03 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 143310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).