tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate

C33H42Cl2N2O4 — CID 67999893

About tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate

tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate (PubChem CID 67999893) has the molecular formula C33H42Cl2N2O4 and a molecular weight of 601.62 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate
• PubChem CID: 67999893
• Molecular Formula: C33H42Cl2N2O4
• Molecular Weight: 601.62 g/mol
• Exact Mass: 600.25
• IUPAC Name: tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)C2CN(C(=O)OC(C)(C)C)CCO2)C1=O
• InChI: InChI=1S/C33H42Cl2N2O4/c1-7-16-33(6)20-26(23-10-9-11-25(35)19-23)29(22-12-14-24(34)15-13-22)37(30(33)38)27(8-2)28-21-36(17-18-40-28)31(39)41-32(3,4)5/h7,9-15,19,26-29H,1,8,16-18,20-21H2,2-6H3/t26-,27+,28?,29-,33+/m1/s1
• InChIKey: SRMPBUMSEHGUBN-BPXUPCPRSA-N
• XLogP: 8.05
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate (CID 67999893) is tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)C2CN(C(=O)OC(C)(C)C)CCO2)C1=O.

What is the InChIKey of tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate?

The InChIKey is SRMPBUMSEHGUBN-BPXUPCPRSA-N. The full InChI is InChI=1S/C33H42Cl2N2O4/c1-7-16-33(6)20-26(23-10-9-11-25(35)19-23)29(22-12-14-24(34)15-13-22)37(30(33)38)27(8-2)28-21-36(17-18-40-28)31(39)41-32(3,4)5/h7,9-15,19,26-29H,1,8,16-18,20-21H2,2-6H3/t26-,27+,28?,29-,33+/m1/s1.

What are the key properties of tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate?

tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate has a molecular weight of 601.62 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate is sourced from PubChem (CID 67999893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).