[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid

C12H26BNO3Si — CID 140638127

IUPAC[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H26BNO3Si/c1-12(2,3)18(5,6)17-11-7-10(9-15)14(8-11)13(4)16/h9-11,16H,7-8H2,1-6H3/t10-,11+/m0/s1
InChIKeySAFNLNTYSPEEHK-WDEREUQCSA-N
MW271.24 g/mol
LogP1.76
Rot. Bonds4

About [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid

[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 140638127) has the molecular formula C12H26BNO3Si and a molecular weight of 271.24 g/mol. Its IUPAC name is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid
PubChem CID140638127
Molecular FormulaC12H26BNO3Si
Molecular Weight271.24 g/mol
Exact Mass271.18
IUPAC Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H26BNO3Si/c1-12(2,3)18(5,6)17-11-7-10(9-15)14(8-11)13(4)16/h9-11,16H,7-8H2,1-6H3/t10-,11+/m0/s1
InChIKeySAFNLNTYSPEEHK-WDEREUQCSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-3-ol
CID 100975570
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 69023417
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69023421
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde
CID 11828374
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methanol
CID 145222779
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]piperidine-1-carboxylate
CID 11111484
cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diol
CID 11791488
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid (CID 140638127) is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid is CB(O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O.
What is the InChIKey of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is SAFNLNTYSPEEHK-WDEREUQCSA-N. The full InChI is InChI=1S/C12H26BNO3Si/c1-12(2,3)18(5,6)17-11-7-10(9-15)14(8-11)13(4)16/h9-11,16H,7-8H2,1-6H3/t10-,11+/m0/s1.
What are the key properties of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid?
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 271.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 140638127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).