tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate

C21H39NO6Si — CID 71503819

IUPACtert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
SMILESC=C(C[C@H](O)[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H39NO6Si/c1-11-26-18(24)14(2)12-16(23)17-15(13-27-29(9,10)21(6,7)8)22(17)19(25)28-20(3,4)5/h15-17,23H,2,11-13H2,1,3-10H3/t15-,16-,17-,22?/m0/s1
InChIKeyFNNOEPBTBKOFSL-FGJWLUJVSA-N
MW429.63 g/mol
LogP3.87
Rot. Bonds8

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

tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate (PubChem CID 71503819) has the molecular formula C21H39NO6Si and a molecular weight of 429.63 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
PubChem CID71503819
Molecular FormulaC21H39NO6Si
Molecular Weight429.63 g/mol
Exact Mass429.25
IUPAC Nametert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
SMILESC=C(C[C@H](O)[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C21H39NO6Si/c1-11-26-18(24)14(2)12-16(23)17-15(13-27-29(9,10)21(6,7)8)22(17)19(25)28-20(3,4)5/h15-17,23H,2,11-13H2,1,3-10H3/t15-,16-,17-,22?/m0/s1
InChIKeyFNNOEPBTBKOFSL-FGJWLUJVSA-N
XLogP3.87
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (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 (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate
CID 71503483
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 11966837
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
CID 101338761
tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 90881107
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
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 (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538
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 (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate (CID 71503819) is tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate is C=C(C[C@H](O)[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate?
The InChIKey is FNNOEPBTBKOFSL-FGJWLUJVSA-N. The full InChI is InChI=1S/C21H39NO6Si/c1-11-26-18(24)14(2)12-16(23)17-15(13-27-29(9,10)21(6,7)8)22(17)19(25)28-20(3,4)5/h15-17,23H,2,11-13H2,1,3-10H3/t15-,16-,17-,22?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate?
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate has a molecular weight of 429.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate is sourced from PubChem (CID 71503819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).