tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate

C34H43Cl2N3O3 — CID 163730875

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

tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate (PubChem CID 163730875) has the molecular formula C34H43Cl2N3O3 and a molecular weight of 612.64 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate
• PubChem CID: 163730875
• Molecular Formula: C34H43Cl2N3O3
• Molecular Weight: 612.64 g/mol
• Exact Mass: 611.27
• IUPAC Name: tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(/C(=C/C)CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O
• InChI: InChI=1S/C34H43Cl2N3O3/c1-7-16-34(6)22-29(25-10-9-11-27(36)21-25)30(24-12-14-26(35)15-13-24)39(31(34)40)28(8-2)23-37-17-19-38(20-18-37)32(41)42-33(3,4)5/h7-15,21,29-30H,1,16-20,22-23H2,2-6H3/b28-8+/t29-,30-,34+/m1/s1
• InChIKey: KZKZTPNNXANBOP-VLTHTCPTSA-N
• XLogP: 8.09
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	8.09
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 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate (CID 163730875) is tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(/C(=C/C)CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O.

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

The InChIKey is KZKZTPNNXANBOP-VLTHTCPTSA-N. The full InChI is InChI=1S/C34H43Cl2N3O3/c1-7-16-34(6)22-29(25-10-9-11-27(36)21-25)30(24-12-14-26(35)15-13-24)39(31(34)40)28(8-2)23-37-17-19-38(20-18-37)32(41)42-33(3,4)5/h7-15,21,29-30H,1,16-20,22-23H2,2-6H3/b28-8+/t29-,30-,34+/m1/s1.

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

tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate has a molecular weight of 612.64 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]but-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 163730875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).