tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H41NO5Si — CID 57385686

IUPACtert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](O)/C=C/CCO[Si](C)(C)C(C)(C)C)COC1(C)C
InChIInChI=1S/C21H41NO5Si/c1-19(2,3)27-18(24)22-16(15-25-21(22,7)8)17(23)13-11-12-14-26-28(9,10)20(4,5)6/h11,13,16-17,23H,12,14-15H2,1-10H3/b13-11+/t16-,17+/m0/s1
InChIKeyUNKFZUSDFGBKHG-KORIGIIASA-N
MW415.65 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57385686) has the molecular formula C21H41NO5Si and a molecular weight of 415.65 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID57385686
Molecular FormulaC21H41NO5Si
Molecular Weight415.65 g/mol
Exact Mass415.28
IUPAC Nametert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](O)/C=C/CCO[Si](C)(C)C(C)(C)C)COC1(C)C
InChIInChI=1S/C21H41NO5Si/c1-19(2,3)27-18(24)22-16(15-25-21(22,7)8)17(23)13-11-12-14-26-28(9,10)20(4,5)6/h11,13,16-17,23H,12,14-15H2,1-10H3/b13-11+/t16-,17+/m0/s1
InChIKeyUNKFZUSDFGBKHG-KORIGIIASA-N
XLogP4.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10670742
tert-Butyl (S)-4-((R,E)-1-((tert-butyldimethylsilyl)oxy)hexadec-2-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11070227
(4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 53344029
tert-butyl (4S)-4-[(E,1R)-1-hydroxyoct-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12047192
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 10713368
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
tert-butyl 4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14134930
tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359194
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-hydroxy-2-methylprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993148
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 58525464
tert-butyl 4-[(E,1R)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59866656
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 66670093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57385686) is tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](O)/C=C/CCO[Si](C)(C)C(C)(C)C)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UNKFZUSDFGBKHG-KORIGIIASA-N. The full InChI is InChI=1S/C21H41NO5Si/c1-19(2,3)27-18(24)22-16(15-25-21(22,7)8)17(23)13-11-12-14-26-28(9,10)20(4,5)6/h11,13,16-17,23H,12,14-15H2,1-10H3/b13-11+/t16-,17+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 415.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57385686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).