tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate

C36H52F2N2O7Si — CID 67316673

IUPACtert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate
SMILESCCCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H52F2N2O7Si/c1-11-15-45-28-21-30(40(22-28)34(43)46-35(2,3)4)31(47-48(9,10)36(5,6)7)29(18-23-16-26(37)20-27(38)17-23)39-32(41)24-13-12-14-25(19-24)33(42)44-8/h12-14,16-17,19-20,28-31H,11,15,18,21-22H2,1-10H3,(H,39,41)/t28?,29-,30?,31-/m0/s1
InChIKeyPBADAYGRGDZAPR-HFBSFZFMSA-N
MW690.90 g/mol
LogP7.29
Rot. Bonds12

About tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate

tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate (PubChem CID 67316673) has the molecular formula C36H52F2N2O7Si and a molecular weight of 690.90 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate
PubChem CID67316673
Molecular FormulaC36H52F2N2O7Si
Molecular Weight690.90 g/mol
Exact Mass690.35
IUPAC Nametert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate
SMILESCCCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H52F2N2O7Si/c1-11-15-45-28-21-30(40(22-28)34(43)46-35(2,3)4)31(47-48(9,10)36(5,6)7)29(18-23-16-26(37)20-27(38)17-23)39-32(41)24-13-12-14-25(19-24)33(42)44-8/h12-14,16-17,19-20,28-31H,11,15,18,21-22H2,1-10H3,(H,39,41)/t28?,29-,30?,31-/m0/s1
InChIKeyPBADAYGRGDZAPR-HFBSFZFMSA-N
XLogP7.29
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.90
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate (CID 67316673) is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate is CCCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
The InChIKey is PBADAYGRGDZAPR-HFBSFZFMSA-N. The full InChI is InChI=1S/C36H52F2N2O7Si/c1-11-15-45-28-21-30(40(22-28)34(43)46-35(2,3)4)31(47-48(9,10)36(5,6)7)29(18-23-16-26(37)20-27(38)17-23)39-32(41)24-13-12-14-25(19-24)33(42)44-8/h12-14,16-17,19-20,28-31H,11,15,18,21-22H2,1-10H3,(H,39,41)/t28?,29-,30?,31-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate has a molecular weight of 690.90 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).