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

C37H54F2N2O7Si — CID 67316201

IUPACtert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)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)c2cc(C)cc(C(=O)OC)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H54F2N2O7Si/c1-12-13-46-29-21-31(41(22-29)35(44)47-36(3,4)5)32(48-49(10,11)37(6,7)8)30(18-24-16-27(38)20-28(39)17-24)40-33(42)25-14-23(2)15-26(19-25)34(43)45-9/h14-17,19-20,29-32H,12-13,18,21-22H2,1-11H3,(H,40,42)/t29?,30-,31?,32-/m0/s1
InChIKeyIKEXTWOEXLMTPL-INLGENHISA-N
MW704.93 g/mol
LogP7.60
Rot. Bonds12

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

tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate (PubChem CID 67316201) has the molecular formula C37H54F2N2O7Si and a molecular weight of 704.93 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)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-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate
PubChem CID67316201
Molecular FormulaC37H54F2N2O7Si
Molecular Weight704.93 g/mol
Exact Mass704.37
IUPAC Nametert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)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)c2cc(C)cc(C(=O)OC)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H54F2N2O7Si/c1-12-13-46-29-21-31(41(22-29)35(44)47-36(3,4)5)32(48-49(10,11)37(6,7)8)30(18-24-16-27(38)20-28(39)17-24)40-33(42)25-14-23(2)15-26(19-25)34(43)45-9/h14-17,19-20,29-32H,12-13,18,21-22H2,1-11H3,(H,40,42)/t29?,30-,31?,32-/m0/s1
InChIKeyIKEXTWOEXLMTPL-INLGENHISA-N
XLogP7.60
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.93
LogP ≤ 57.60
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-methoxycarbonyl-5-methylbenzoyl)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-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate (CID 67316201) is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)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-methoxycarbonyl-5-methylbenzoyl)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-methoxycarbonyl-5-methylbenzoyl)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)c2cc(C)cc(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-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
The InChIKey is IKEXTWOEXLMTPL-INLGENHISA-N. The full InChI is InChI=1S/C37H54F2N2O7Si/c1-12-13-46-29-21-31(41(22-29)35(44)47-36(3,4)5)32(48-49(10,11)37(6,7)8)30(18-24-16-27(38)20-28(39)17-24)40-33(42)25-14-23(2)15-26(19-25)34(43)45-9/h14-17,19-20,29-32H,12-13,18,21-22H2,1-11H3,(H,40,42)/t29?,30-,31?,32-/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-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate has a molecular weight of 704.93 g/mol, XLogP of 7.60, 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-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).