methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate

C25H45NO4Si2 — CID 139216925

IUPACmethyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C25H45NO4Si2/c1-24(2,3)31(8,9)29-20-18-26(17-19-15-13-12-14-16-19)21(23(27)28-7)22(20)30-32(10,11)25(4,5)6/h12-16,20-22H,17-18H2,1-11H3/t20-,21-,22+/m0/s1
InChIKeyABXOOFRTXFEXFP-FDFHNCONSA-N
MW479.81 g/mol
LogP5.82
Rot. Bonds7

About methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate

methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate (PubChem CID 139216925) has the molecular formula C25H45NO4Si2 and a molecular weight of 479.81 g/mol. Its IUPAC name is methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate
PubChem CID139216925
Molecular FormulaC25H45NO4Si2
Molecular Weight479.81 g/mol
Exact Mass479.29
IUPAC Namemethyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C25H45NO4Si2/c1-24(2,3)31(8,9)29-20-18-26(17-19-15-13-12-14-16-19)21(23(27)28-7)22(20)30-32(10,11)25(4,5)6/h12-16,20-22H,17-18H2,1-11H3/t20-,21-,22+/m0/s1
InChIKeyABXOOFRTXFEXFP-FDFHNCONSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
CID 11470360
(2R,4S)-1-Benzyl-4-Hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 14116991
methyl (2S,4R)-1-benzyl-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylate
CID 15863910
(2S,4R)-1-benzyl-2-formyl-4-(t-butyldimethylsilyloxy)pyrrolidine
CID 50922891
(2S,4R)-1-benzyl-2-methoxycarbonyl-4-(t-butyldimethylsilyloxy)pyrrolidine
CID 53662624
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
(4R,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-1,3-oxazolidine-4-carbaldehyde
CID 134880468
(4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carbaldehyde
CID 135030444
methyl (2S,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate
CID 139216924
methyl (2R,3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidine-2-carboxylate
CID 139216927
methyl (2R,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate
CID 139216928
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate (CID 139216925) is methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate?
The InChIKey is ABXOOFRTXFEXFP-FDFHNCONSA-N. The full InChI is InChI=1S/C25H45NO4Si2/c1-24(2,3)31(8,9)29-20-18-26(17-19-15-13-12-14-16-19)21(23(27)28-7)22(20)30-32(10,11)25(4,5)6/h12-16,20-22H,17-18H2,1-11H3/t20-,21-,22+/m0/s1.
What are the key properties of methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate?
methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate has a molecular weight of 479.81 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139216925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).