tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C44H68N2O8Si — CID 160828848

IUPACtert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO)C(=O)OC(C)(C)C.CC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO4Si.C19H27NO4/c1-18-21(27)26(19(2)20-14-12-11-13-15-20)16-25(18,22(28)30-23(3,4)5)17-29-31(9,10)24(6,7)8;1-13-16(22)20(14(2)15-9-7-6-8-10-15)11-19(13,12-21)17(23)24-18(3,4)5/h11-15,18-19H,16-17H2,1-10H3;6-10,13-14,21H,11-12H2,1-5H3/t18?,19-,25+;13?,14-,19+/m11/s1
InChIKeySGNNBTNQGKNEGD-RYSXCEHHSA-N
MW781.12 g/mol
LogP8.12
Rot. Bonds10

About tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 160828848) has the molecular formula C44H68N2O8Si and a molecular weight of 781.12 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID160828848
Molecular FormulaC44H68N2O8Si
Molecular Weight781.12 g/mol
Exact Mass780.47
IUPAC Nametert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO)C(=O)OC(C)(C)C.CC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO4Si.C19H27NO4/c1-18-21(27)26(19(2)20-14-12-11-13-15-20)16-25(18,22(28)30-23(3,4)5)17-29-31(9,10)24(6,7)8;1-13-16(22)20(14(2)15-9-7-6-8-10-15)11-19(13,12-21)17(23)24-18(3,4)5/h11-15,18-19H,16-17H2,1-10H3;6-10,13-14,21H,11-12H2,1-5H3/t18?,19-,25+;13?,14-,19+/m11/s1
InChIKeySGNNBTNQGKNEGD-RYSXCEHHSA-N
XLogP8.12
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.12
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 161113047
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(1R)-1-phenylethyl]azetidin-3-ol
CID 135019735
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 10781924

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 160828848) is tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO)C(=O)OC(C)(C)C.CC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is SGNNBTNQGKNEGD-RYSXCEHHSA-N. The full InChI is InChI=1S/C25H41NO4Si.C19H27NO4/c1-18-21(27)26(19(2)20-14-12-11-13-15-20)16-25(18,22(28)30-23(3,4)5)17-29-31(9,10)24(6,7)8;1-13-16(22)20(14(2)15-9-7-6-8-10-15)11-19(13,12-21)17(23)24-18(3,4)5/h11-15,18-19H,16-17H2,1-10H3;6-10,13-14,21H,11-12H2,1-5H3/t18?,19-,25+;13?,14-,19+/m11/s1.
What are the key properties of tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 781.12 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 160828848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).