1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

C26H33NO3Si — CID 178119956

IUPAC1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](CO)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C26H33NO3Si/c1-5-12-25(29)27-17-21(19-28)22(18-27)20-30-31(26(2,3)4,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,21-22,28H,17-20H2,1-4H3/t21-,22+/m0/s1
InChIKeyIMEKIGBVWMZSKX-FCHUYYIVSA-N
MW435.64 g/mol
LogP2.65
Rot. Bonds6

About 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 178119956) has the molecular formula C26H33NO3Si and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID178119956
Molecular FormulaC26H33NO3Si
Molecular Weight435.64 g/mol
Exact Mass435.22
IUPAC Name1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](CO)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C26H33NO3Si/c1-5-12-25(29)27-17-21(19-28)22(18-27)20-30-31(26(2,3)4,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,21-22,28H,17-20H2,1-4H3/t21-,22+/m0/s1
InChIKeyIMEKIGBVWMZSKX-FCHUYYIVSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 52.65
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'}

Analyze 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89456676
tert-butyl (3R,4R)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89456895
tert-butyl (3S,4S)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89456897
4-[[Tert-butyl(diphenyl)silyl]oxymethyl]-1-cyclopropyl-3-methylpyrrolidin-2-one
CID 154332211
Butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 173698787
2-[Tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylic acid
CID 174191674
(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 175557574
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 178119542
1-[3-Hydroxy-3-[methyl(diphenyl)silyl]propyl]pyrrolidin-2-one
CID 11046069
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-N,N-dimethylbutanamide
CID 11418148

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (CID 178119956) is 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@@H](CO)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is IMEKIGBVWMZSKX-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33NO3Si/c1-5-12-25(29)27-17-21(19-28)22(18-27)20-30-31(26(2,3)4,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,21-22,28H,17-20H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 435.64 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 178119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).