(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate

C26H35NO5Si — CID 68911686

IUPAC(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H35NO5Si/c1-26(2,3)33(5,6)31-18-21-16-27(17-23(21)19-10-8-7-9-11-19)25(29)32-22-14-12-20(13-15-22)24(28)30-4/h7-15,21,23H,16-18H2,1-6H3/t21-,23-/m0/s1
InChIKeyQZAQXZNBJXKFAL-GMAHTHKFSA-N
MW469.65 g/mol
LogP5.71
Rot. Bonds6

About (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate

(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 68911686) has the molecular formula C26H35NO5Si and a molecular weight of 469.65 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID68911686
Molecular FormulaC26H35NO5Si
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H35NO5Si/c1-26(2,3)33(5,6)31-18-21-16-27(17-23(21)19-10-8-7-9-11-19)25(29)32-22-14-12-20(13-15-22)24(28)30-4/h7-15,21,23H,16-18H2,1-6H3/t21-,23-/m0/s1
InChIKeyQZAQXZNBJXKFAL-GMAHTHKFSA-N
XLogP5.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate (CID 68911686) is (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is QZAQXZNBJXKFAL-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H35NO5Si/c1-26(2,3)33(5,6)31-18-21-16-27(17-23(21)19-10-8-7-9-11-19)25(29)32-22-14-12-20(13-15-22)24(28)30-4/h7-15,21,23H,16-18H2,1-6H3/t21-,23-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate?
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 469.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).