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

C25H39Cl2NO2 — CID 10742447

IUPAC(4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)C[C@@H]1NC(=O)C(Cl)(Cl)[C@@H]1O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H39Cl2NO2/c1-13(2)10-21-23(25(26,27)24(29)28-21)30-17(9)22-19(15(5)6)11-18(14(3)4)12-20(22)16(7)8/h11-17,21,23H,10H2,1-9H3,(H,28,29)/t17-,21+,23-/m1/s1
InChIKeyBZJNEJCBMFCREL-FRGLQRNOSA-N
MW456.50 g/mol
LogP7.22
Rot. Bonds8

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

(4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 10742447) has the molecular formula C25H39Cl2NO2 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID10742447
Molecular FormulaC25H39Cl2NO2
Molecular Weight456.50 g/mol
Exact Mass455.24
IUPAC Name(4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)C[C@@H]1NC(=O)C(Cl)(Cl)[C@@H]1O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H39Cl2NO2/c1-13(2)10-21-23(25(26,27)24(29)28-21)30-17(9)22-19(15(5)6)11-18(14(3)4)12-20(22)16(7)8/h11-17,21,23H,10H2,1-9H3,(H,28,29)/t17-,21+,23-/m1/s1
InChIKeyBZJNEJCBMFCREL-FRGLQRNOSA-N
XLogP7.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
(4R,5R)-5-prop-2-enyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 101419339
4-[(2S,3S)-5-oxo-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate
CID 10528776
(4R,5S)-5-benzyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10529089
(4S,5S)-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10572311
(4S,5S)-5-(4-hydroxybutyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10621208
(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10788326
(4R,5S)-5-but-3-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10894329
(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10905530
(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
4-[(2S,3R)-5-oxo-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]butyl methanesulfonate
CID 11145303
(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 11269561

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 10742447) is (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is CC(C)C[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 (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is BZJNEJCBMFCREL-FRGLQRNOSA-N. The full InChI is InChI=1S/C25H39Cl2NO2/c1-13(2)10-21-23(25(26,27)24(29)28-21)30-17(9)22-19(15(5)6)11-18(14(3)4)12-20(22)16(7)8/h11-17,21,23H,10H2,1-9H3,(H,28,29)/t17-,21+,23-/m1/s1.
What are the key properties of (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 456.50 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3-dichloro-5-(2-methylpropyl)-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 10742447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).