ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate

C25H41NO3Si — CID 101070308

IUPACethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
SMILESC=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)OCC
InChIInChI=1S/C25H41NO3Si/c1-9-28-24(27)15-21-22(19(2)3)17-26(16-20-13-11-10-12-14-20)23(21)18-29-30(7,8)25(4,5)6/h10-14,21-23H,2,9,15-18H2,1,3-8H3/t21-,22+,23+/m0/s1
InChIKeyJUUNHBNPZQMSJR-YTFSRNRJSA-N
MW431.69 g/mol
LogP5.65
Rot. Bonds9

About ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate

ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate (PubChem CID 101070308) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
PubChem CID101070308
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Nameethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
SMILESC=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)OCC
InChIInChI=1S/C25H41NO3Si/c1-9-28-24(27)15-21-22(19(2)3)17-26(16-20-13-11-10-12-14-20)23(21)18-29-30(7,8)25(4,5)6/h10-14,21-23H,2,9,15-18H2,1,3-8H3/t21-,22+,23+/m0/s1
InChIKeyJUUNHBNPZQMSJR-YTFSRNRJSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate (CID 101070308) is ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate is C=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
The InChIKey is JUUNHBNPZQMSJR-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-9-28-24(27)15-21-22(19(2)3)17-26(16-20-13-11-10-12-14-20)23(21)18-29-30(7,8)25(4,5)6/h10-14,21-23H,2,9,15-18H2,1,3-8H3/t21-,22+,23+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate?
ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate has a molecular weight of 431.69 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 101070308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).