diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate

C24H41NO5Si — CID 46210968

IUPACdiethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate
SMILESC#CCN1[C@H](/C=C/C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H41NO5Si/c1-11-15-20-19(17-30-31(9,10)23(6,7)8)18(5)24(21(26)28-13-3,22(27)29-14-4)25(20)16-12-2/h2,11,15,18-20H,13-14,16-17H2,1,3-10H3/b15-11+/t18-,19-,20-/m1/s1
InChIKeyDWDIEDFJVVFRHV-UKSDXYAJSA-N
MW451.68 g/mol
LogP4.02
Rot. Bonds9

About diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate

diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate (PubChem CID 46210968) has the molecular formula C24H41NO5Si and a molecular weight of 451.68 g/mol. Its IUPAC name is diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate
PubChem CID46210968
Molecular FormulaC24H41NO5Si
Molecular Weight451.68 g/mol
Exact Mass451.28
IUPAC Namediethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate
SMILESC#CCN1[C@H](/C=C/C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H41NO5Si/c1-11-15-20-19(17-30-31(9,10)23(6,7)8)18(5)24(21(26)28-13-3,22(27)29-14-4)25(20)16-12-2/h2,11,15,18-20H,13-14,16-17H2,1,3-10H3/b15-11+/t18-,19-,20-/m1/s1
InChIKeyDWDIEDFJVVFRHV-UKSDXYAJSA-N
XLogP4.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate (CID 46210968) is diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate is C#CCN1[C@H](/C=C/C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate?
The InChIKey is DWDIEDFJVVFRHV-UKSDXYAJSA-N. The full InChI is InChI=1S/C24H41NO5Si/c1-11-15-20-19(17-30-31(9,10)23(6,7)8)18(5)24(21(26)28-13-3,22(27)29-14-4)25(20)16-12-2/h2,11,15,18-20H,13-14,16-17H2,1,3-10H3/b15-11+/t18-,19-,20-/m1/s1.
What are the key properties of diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate has a molecular weight of 451.68 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 46210968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).