ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate

C31H28Cl2N2O4 — CID 118633811

About ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate

ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate (PubChem CID 118633811) has the molecular formula C31H28Cl2N2O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
• PubChem CID: 118633811
• Molecular Formula: C31H28Cl2N2O4
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.14
• IUPAC Name: ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
• SMILES: CCOC(=O)[C@@H](C1CC1)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H28Cl2N2O4/c1-2-38-31(37)28(22-7-8-22)35-27(21-9-13-24(32)14-10-21)29(23-11-15-25(33)16-12-23)39-26(30(35)36)17-19-3-5-20(18-34)6-4-19/h3-6,9-16,22,26-29H,2,7-8,17H2,1H3/t26-,27+,28-,29-/m1/s1
• InChIKey: IBINKGMJQUMRKW-VJLHXPKFSA-N
• XLogP: 6.46
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?

The IUPAC name of ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate (CID 118633811) is ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate.

What is the SMILES notation for ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?

The canonical SMILES for ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate is CCOC(=O)[C@@H](C1CC1)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?

The InChIKey is IBINKGMJQUMRKW-VJLHXPKFSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4/c1-2-38-31(37)28(22-7-8-22)35-27(21-9-13-24(32)14-10-21)29(23-11-15-25(33)16-12-23)39-26(30(35)36)17-19-3-5-20(18-34)6-4-19/h3-6,9-16,22,26-29H,2,7-8,17H2,1H3/t26-,27+,28-,29-/m1/s1.

What are the key properties of ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?

ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate has a molecular weight of 563.48 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate is sourced from PubChem (CID 118633811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).