tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate

C23H37NO3Si — CID 71484143

IUPACtert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-22(2,3)27-21(25)20-19(24(20)17-18-13-10-9-11-14-18)15-12-16-26-28(7,8)23(4,5)6/h9-15,19-20H,16-17H2,1-8H3/b15-12+/t19-,20-,24?/m0/s1
InChIKeyVPOGEZCCOXCXKT-OYGBFJEPSA-N
MW403.64 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate

tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate (PubChem CID 71484143) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate
PubChem CID71484143
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Nametert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-22(2,3)27-21(25)20-19(24(20)17-18-13-10-9-11-14-18)15-12-16-26-28(7,8)23(4,5)6/h9-15,19-20H,16-17H2,1-8H3/b15-12+/t19-,20-,24?/m0/s1
InChIKeyVPOGEZCCOXCXKT-OYGBFJEPSA-N
XLogP5.16
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
CID 90987722
tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
CID 10804908
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
CID 16720526
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl [(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] carbonate
CID 59981762
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate (CID 71484143) is tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate?
The InChIKey is VPOGEZCCOXCXKT-OYGBFJEPSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-22(2,3)27-21(25)20-19(24(20)17-18-13-10-9-11-14-18)15-12-16-26-28(7,8)23(4,5)6/h9-15,19-20H,16-17H2,1-8H3/b15-12+/t19-,20-,24?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate?
tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate has a molecular weight of 403.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-benzyl-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]aziridine-2-carboxylate is sourced from PubChem (CID 71484143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).