(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane

C46H58N4O11Si — CID 162077055

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane
SMILESC1CCOC1.COc1ccc(CN2C[C@@H](O)CC2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(CN2C[C@@H](O[Si](C)(C)C(C)(C)C)CC2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H32N2O5Si.C18H18N2O5.C4H8O/c1-24(2,3)32(5,6)31-20-14-23(27)25(16-20)15-17-10-11-22(30-4)21(12-17)18-8-7-9-19(13-18)26(28)29;1-25-17-6-5-12(10-19-11-15(21)9-18(19)22)7-16(17)13-3-2-4-14(8-13)20(23)24;1-2-4-5-3-1/h7-13,20H,14-16H2,1-6H3;2-8,15,21H,9-11H2,1H3;1-4H2/t20-;15-;/m00./s1
InChIKeyZBVOBWFGTOUHDU-DRFSBVRXSA-N
MW871.07 g/mol
LogP8.55
Rot. Bonds12

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane (PubChem CID 162077055) has the molecular formula C46H58N4O11Si and a molecular weight of 871.07 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane
PubChem CID162077055
Molecular FormulaC46H58N4O11Si
Molecular Weight871.07 g/mol
Exact Mass870.39
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane
SMILESC1CCOC1.COc1ccc(CN2C[C@@H](O)CC2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(CN2C[C@@H](O[Si](C)(C)C(C)(C)C)CC2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H32N2O5Si.C18H18N2O5.C4H8O/c1-24(2,3)32(5,6)31-20-14-23(27)25(16-20)15-17-10-11-22(30-4)21(12-17)18-8-7-9-19(13-18)26(28)29;1-25-17-6-5-12(10-19-11-15(21)9-18(19)22)7-16(17)13-3-2-4-14(8-13)20(23)24;1-2-4-5-3-1/h7-13,20H,14-16H2,1-6H3;2-8,15,21H,9-11H2,1H3;1-4H2/t20-;15-;/m00./s1
InChIKeyZBVOBWFGTOUHDU-DRFSBVRXSA-N
XLogP8.55
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane (CID 162077055) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane is C1CCOC1.COc1ccc(CN2C[C@@H](O)CC2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(CN2C[C@@H](O[Si](C)(C)C(C)(C)C)CC2=O)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane?
The InChIKey is ZBVOBWFGTOUHDU-DRFSBVRXSA-N. The full InChI is InChI=1S/C24H32N2O5Si.C18H18N2O5.C4H8O/c1-24(2,3)32(5,6)31-20-14-23(27)25(16-20)15-17-10-11-22(30-4)21(12-17)18-8-7-9-19(13-18)26(28)29;1-25-17-6-5-12(10-19-11-15(21)9-18(19)22)7-16(17)13-3-2-4-14(8-13)20(23)24;1-2-4-5-3-1/h7-13,20H,14-16H2,1-6H3;2-8,15,21H,9-11H2,1H3;1-4H2/t20-;15-;/m00./s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane has a molecular weight of 871.07 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane is sourced from PubChem (CID 162077055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).