tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate

C16H29NO3Si — CID 66600482

IUPACtert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](C(O)C#C[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3Si/c1-12-10-13(14(18)8-9-21(5,6)7)17(11-12)15(19)20-16(2,3)4/h12-14,18H,10-11H2,1-7H3/t12-,13+,14?/m1/s1
InChIKeyBDGHNXKGMXGFIR-AMIUJLCOSA-N
MW311.50 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 66600482) has the molecular formula C16H29NO3Si and a molecular weight of 311.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID66600482
Molecular FormulaC16H29NO3Si
Molecular Weight311.50 g/mol
Exact Mass311.19
IUPAC Nametert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](C(O)C#C[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3Si/c1-12-10-13(14(18)8-9-21(5,6)7)17(11-12)15(19)20-16(2,3)4/h12-14,18H,10-11H2,1-7H3/t12-,13+,14?/m1/s1
InChIKeyBDGHNXKGMXGFIR-AMIUJLCOSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)pyrrolidine-1-carboxylate
CID 66604974
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
CID 142946530
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate (CID 66600482) is tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](C(O)C#C[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is BDGHNXKGMXGFIR-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H29NO3Si/c1-12-10-13(14(18)8-9-21(5,6)7)17(11-12)15(19)20-16(2,3)4/h12-14,18H,10-11H2,1-7H3/t12-,13+,14?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 311.50 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66600482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).