(5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one

C40H45Cl2NO2Si — CID 67999090

About (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one

(5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one (PubChem CID 67999090) has the molecular formula C40H45Cl2NO2Si and a molecular weight of 670.80 g/mol. Its IUPAC name is (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
• PubChem CID: 67999090
• Molecular Formula: C40H45Cl2NO2Si
• Molecular Weight: 670.80 g/mol
• Exact Mass: 669.26
• IUPAC Name: (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
• SMILES: CCC1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C40H45Cl2NO2Si/c1-5-28-26-36(31-13-12-14-33(42)25-31)38(30-21-23-32(41)24-22-30)43(39(28)44)37(29-19-20-29)27-45-46(40(2,3)4,34-15-8-6-9-16-34)35-17-10-7-11-18-35/h6-18,21-25,28-29,36-38H,5,19-20,26-27H2,1-4H3/t28?,36-,37-,38-/m1/s1
• InChIKey: WISXZZZIZZPYGT-AYTURYNKSA-N
• XLogP: 9.43
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one?

The IUPAC name of (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one (CID 67999090) is (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one.

What is the SMILES notation for (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one?

The canonical SMILES for (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one is CCC1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2CC2)C1=O.

What is the InChIKey of (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one?

The InChIKey is WISXZZZIZZPYGT-AYTURYNKSA-N. The full InChI is InChI=1S/C40H45Cl2NO2Si/c1-5-28-26-36(31-13-12-14-33(42)25-31)38(30-21-23-32(41)24-22-30)43(39(28)44)37(29-19-20-29)27-45-46(40(2,3)4,34-15-8-6-9-16-34)35-17-10-7-11-18-35/h6-18,21-25,28-29,36-38H,5,19-20,26-27H2,1-4H3/t28?,36-,37-,38-/m1/s1.

What are the key properties of (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one?

(5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one has a molecular weight of 670.80 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one is sourced from PubChem (CID 67999090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).