tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate

C23H43NO5Si — CID 66993332

IUPACtert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCC/C=C\C[C@@H]1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO5Si/c1-22(2,3)28-21(26)24-17-16-19(29-30(8,9)23(4,5)6)18(24)14-12-10-11-13-15-20(25)27-7/h10,12,18-19H,11,13-17H2,1-9H3/b12-10-/t18-,19?/m1/s1
InChIKeyVJFRYNRQPRSDDH-IZKKXYRCSA-N
MW441.69 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 66993332) has the molecular formula C23H43NO5Si and a molecular weight of 441.69 g/mol. Its IUPAC name is tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate
PubChem CID66993332
Molecular FormulaC23H43NO5Si
Molecular Weight441.69 g/mol
Exact Mass441.29
IUPAC Nametert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCC/C=C\C[C@@H]1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO5Si/c1-22(2,3)28-21(26)24-17-16-19(29-30(8,9)23(4,5)6)18(24)14-12-10-11-13-15-20(25)27-7/h10,12,18-19H,11,13-17H2,1-9H3/b12-10-/t18-,19?/m1/s1
InChIKeyVJFRYNRQPRSDDH-IZKKXYRCSA-N
XLogP5.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate (CID 66993332) is tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate is COC(=O)CCC/C=C\C[C@@H]1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VJFRYNRQPRSDDH-IZKKXYRCSA-N. The full InChI is InChI=1S/C23H43NO5Si/c1-22(2,3)28-21(26)24-17-16-19(29-30(8,9)23(4,5)6)18(24)14-12-10-11-13-15-20(25)27-7/h10,12,18-19H,11,13-17H2,1-9H3/b12-10-/t18-,19?/m1/s1.
What are the key properties of tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 441.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66993332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).