tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate

C18H33NO5Si — CID 52951538

IUPACtert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5Si/c1-17(2,3)24-16(21)19-13(10-11-15(20)22-7)14(19)12-23-25(8,9)18(4,5)6/h10-11,13-14H,12H2,1-9H3/b11-10+/t13-,14-,19?/m1/s1
InChIKeyWOVKKXGETJDYQT-ZEMFADNQSA-N
MW371.55 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate

tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate (PubChem CID 52951538) has the molecular formula C18H33NO5Si and a molecular weight of 371.55 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
PubChem CID52951538
Molecular FormulaC18H33NO5Si
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Nametert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5Si/c1-17(2,3)24-16(21)19-13(10-11-15(20)22-7)14(19)12-23-25(8,9)18(4,5)6/h10-11,13-14H,12H2,1-9H3/b11-10+/t13-,14-,19?/m1/s1
InChIKeyWOVKKXGETJDYQT-ZEMFADNQSA-N
XLogP3.73
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
methyl (2E,4E)-5-[(1S,2R)-2-[(1R,2R)-2-[(1R,2R)-2-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienoate
CID 11047999
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91034299
tert-butyl (3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11487580
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 45358733

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate (CID 52951538) is tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate is COC(=O)/C=C/[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate?
The InChIKey is WOVKKXGETJDYQT-ZEMFADNQSA-N. The full InChI is InChI=1S/C18H33NO5Si/c1-17(2,3)24-16(21)19-13(10-11-15(20)22-7)14(19)12-23-25(8,9)18(4,5)6/h10-11,13-14H,12H2,1-9H3/b11-10+/t13-,14-,19?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate?
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate has a molecular weight of 371.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate is sourced from PubChem (CID 52951538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).