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

C27H35NO3Si — CID 178119542

IUPAC1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](COC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C27H35NO3Si/c1-6-13-26(29)28-18-22(20-30-5)23(19-28)21-31-32(27(2,3)4,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,22-23H,18-21H2,1-5H3/t22-,23+/m0/s1
InChIKeyLMVXLYUCWPZNIY-XZOQPEGZSA-N
MW449.67 g/mol
LogP3.31
Rot. Bonds7

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

1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 178119542) has the molecular formula C27H35NO3Si and a molecular weight of 449.67 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID178119542
Molecular FormulaC27H35NO3Si
Molecular Weight449.67 g/mol
Exact Mass449.24
IUPAC Name1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](COC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C27H35NO3Si/c1-6-13-26(29)28-18-22(20-30-5)23(19-28)21-31-32(27(2,3)4,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,22-23H,18-21H2,1-5H3/t22-,23+/m0/s1
InChIKeyLMVXLYUCWPZNIY-XZOQPEGZSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (CID 178119542) is 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@@H](COC)[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-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is LMVXLYUCWPZNIY-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H35NO3Si/c1-6-13-26(29)28-18-22(20-30-5)23(19-28)21-31-32(27(2,3)4,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,22-23H,18-21H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 449.67 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 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-(methoxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 178119542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).