(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

C24H39NO4Si — CID 101375186

IUPAC(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)21(26)14-19-20(29-30(8,9)24(4,5)6)15-22(27)25(19)16-17-10-12-18(28-7)13-11-17/h10-13,19-20H,14-16H2,1-9H3/t19-,20+/m1/s1
InChIKeyUWSVFLDTBZFVTA-UXHICEINSA-N
MW433.67 g/mol
LogP5.19
Rot. Bonds7

About (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 101375186) has the molecular formula C24H39NO4Si and a molecular weight of 433.67 g/mol. Its IUPAC name is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID101375186
Molecular FormulaC24H39NO4Si
Molecular Weight433.67 g/mol
Exact Mass433.26
IUPAC Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)21(26)14-19-20(29-30(8,9)24(4,5)6)15-22(27)25(19)16-17-10-12-18(28-7)13-11-17/h10-13,19-20H,14-16H2,1-9H3/t19-,20+/m1/s1
InChIKeyUWSVFLDTBZFVTA-UXHICEINSA-N
XLogP5.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 101375186) is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)C(C)(C)C)cc1.
What is the InChIKey of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UWSVFLDTBZFVTA-UXHICEINSA-N. The full InChI is InChI=1S/C24H39NO4Si/c1-23(2,3)21(26)14-19-20(29-30(8,9)24(4,5)6)15-22(27)25(19)16-17-10-12-18(28-7)13-11-17/h10-13,19-20H,14-16H2,1-9H3/t19-,20+/m1/s1.
What are the key properties of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 433.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 101375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).