(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one

C24H41NO3Si — CID 50916572

IUPAC(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)C[C@H]1C[C@H]([C@@H](CC(O)Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)N1
InChIInChI=1S/C24H41NO3Si/c1-17(2)13-19-15-21(23(27)25-19)22(28-29(6,7)24(3,4)5)16-20(26)14-18-11-9-8-10-12-18/h8-12,17,19-22,26H,13-16H2,1-7H3,(H,25,27)/t19-,20?,21+,22+/m0/s1
InChIKeyROMAVLINIVSNQE-XWDTXVGXSA-N
MW419.68 g/mol
LogP4.92
Rot. Bonds9

About (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one

(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 50916572) has the molecular formula C24H41NO3Si and a molecular weight of 419.68 g/mol. Its IUPAC name is (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID50916572
Molecular FormulaC24H41NO3Si
Molecular Weight419.68 g/mol
Exact Mass419.29
IUPAC Name(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)C[C@H]1C[C@H]([C@@H](CC(O)Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)N1
InChIInChI=1S/C24H41NO3Si/c1-17(2)13-19-15-21(23(27)25-19)22(28-29(6,7)24(3,4)5)16-20(26)14-18-11-9-8-10-12-18/h8-12,17,19-22,26H,13-16H2,1-7H3,(H,25,27)/t19-,20?,21+,22+/m0/s1
InChIKeyROMAVLINIVSNQE-XWDTXVGXSA-N
XLogP4.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Berkeleyamide A
CID 44577362
3-(1-Hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one
CID 74342750
(3R,5R)-5-[(2S)-butan-2-yl]-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]pyrrolidin-2-one
CID 163068284
5-[3-(Tert-butyldimethyl-silanyloxy)-4-(3-fluoro-phenyl)-butyl]-pyrrolidin-2-one
CID 12970095
5-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(3-trifluoromethyl-phenyl)-butyl]-pyrrolidin-2-one
CID 12970098
5-[3-(Tert-butyl-dimethyl-silanyloxy)4-(4-fluoro-phenyl)-butyl]-pyrrolidin-2-one
CID 22712520
(5S)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one
CID 60043929
(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one
CID 146027475
(5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentyl]pyrrolidin-2-one
CID 138981266
(4S,5R)-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
CID 10590723
5-[3-(Tert-butyl-dimethyl-silanyloxy)-4-phenyl-butyl]-pyrrolidin-2-one
CID 12970085
3-(2-(t-Butyldimethylsilyloxy)ethyl)-3-(phenylmethyl)-5-oxopyrrolidine
CID 18464945

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 50916572) is (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)C[C@H]1C[C@H]([C@@H](CC(O)Cc2ccccc2)O[Si](C)(C)C(C)(C)C)C(=O)N1.
What is the InChIKey of (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is ROMAVLINIVSNQE-XWDTXVGXSA-N. The full InChI is InChI=1S/C24H41NO3Si/c1-17(2)13-19-15-21(23(27)25-19)22(28-29(6,7)24(3,4)5)16-20(26)14-18-11-9-8-10-12-18/h8-12,17,19-22,26H,13-16H2,1-7H3,(H,25,27)/t19-,20?,21+,22+/m0/s1.
What are the key properties of (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
(3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 419.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 50916572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).