(4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C25H37Cl2NO2 — CID 11134200

About (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 11134200) has the molecular formula C25H37Cl2NO2 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
• PubChem CID: 11134200
• Molecular Formula: C25H37Cl2NO2
• Molecular Weight: 454.48 g/mol
• Exact Mass: 453.22
• IUPAC Name: (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
• SMILES: C=CCC[C@@H]1NC(=O)C(Cl)(Cl)[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C25H37Cl2NO2/c1-9-10-11-21-23(25(26,27)24(29)28-21)30-17(8)22-19(15(4)5)12-18(14(2)3)13-20(22)16(6)7/h9,12-17,21,23H,1,10-11H2,2-8H3,(H,28,29)/t17-,21-,23-/m0/s1
• InChIKey: OYIBHUJMXUIHSH-HYVJGQCMSA-N
• XLogP: 7.14
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The IUPAC name of (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 11134200) is (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The canonical SMILES for (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is C=CCC[C@@H]1NC(=O)C(Cl)(Cl)[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The InChIKey is OYIBHUJMXUIHSH-HYVJGQCMSA-N. The full InChI is InChI=1S/C25H37Cl2NO2/c1-9-10-11-21-23(25(26,27)24(29)28-21)30-17(8)22-19(15(4)5)12-18(14(2)3)13-20(22)16(6)7/h9,12-17,21,23H,1,10-11H2,2-8H3,(H,28,29)/t17-,21-,23-/m0/s1.

What are the key properties of (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

(4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 454.48 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-but-3-enyl-3,3-dichloro-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 11134200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).