tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

C35H50F2N2O6Si — CID 59733910

IUPACtert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H50F2N2O6Si/c1-10-16-42-28-21-30(39(22-28)33(41)44-34(2,3)4)31(45-46(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)38-32(40)43-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3,(H,38,40)/t28-,29+,30-,31+/m1/s1
InChIKeyWQRWVTSVZMYNEQ-ITGKQZKFSA-N
MW660.88 g/mol
LogP7.77
Rot. Bonds12

About tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 59733910) has the molecular formula C35H50F2N2O6Si and a molecular weight of 660.88 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID59733910
Molecular FormulaC35H50F2N2O6Si
Molecular Weight660.88 g/mol
Exact Mass660.34
IUPAC Nametert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H50F2N2O6Si/c1-10-16-42-28-21-30(39(22-28)33(41)44-34(2,3)4)31(45-46(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)38-32(40)43-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3,(H,38,40)/t28-,29+,30-,31+/m1/s1
InChIKeyWQRWVTSVZMYNEQ-ITGKQZKFSA-N
XLogP7.77
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 59733910) is tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is WQRWVTSVZMYNEQ-ITGKQZKFSA-N. The full InChI is InChI=1S/C35H50F2N2O6Si/c1-10-16-42-28-21-30(39(22-28)33(41)44-34(2,3)4)31(45-46(8,9)35(5,6)7)29(19-25-17-26(36)20-27(37)18-25)38-32(40)43-23-24-14-12-11-13-15-24/h10-15,17-18,20,28-31H,1,16,19,21-23H2,2-9H3,(H,38,40)/t28-,29+,30-,31+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 660.88 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59733910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).