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

C28H37Cl2NO2 — CID 10529089

IUPAC(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)NC(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C28H37Cl2NO2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)33-26-24(31-27(32)28(26,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,26H,13H2,1-7H3,(H,31,32)/t19-,24+,26-/m1/s1
InChIKeyLWWNAXPNLQOERA-YZXAJQSBSA-N
MW490.52 g/mol
LogP7.42
Rot. Bonds8

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

(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 10529089) has the molecular formula C28H37Cl2NO2 and a molecular weight of 490.52 g/mol. Its IUPAC name is (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID10529089
Molecular FormulaC28H37Cl2NO2
Molecular Weight490.52 g/mol
Exact Mass489.22
IUPAC Name(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)NC(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C28H37Cl2NO2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)33-26-24(31-27(32)28(26,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,26H,13H2,1-7H3,(H,31,32)/t19-,24+,26-/m1/s1
InChIKeyLWWNAXPNLQOERA-YZXAJQSBSA-N
XLogP7.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 10529089) is (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)NC(=O)C2(Cl)Cl)c(C(C)C)c1.
What is the InChIKey of (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is LWWNAXPNLQOERA-YZXAJQSBSA-N. The full InChI is InChI=1S/C28H37Cl2NO2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)33-26-24(31-27(32)28(26,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,26H,13H2,1-7H3,(H,31,32)/t19-,24+,26-/m1/s1.
What are the key properties of (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 490.52 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 10529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).