tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

C38H52F2N2O7Si — CID 69195911

IUPACtert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H52F2N2O7Si/c1-10-16-46-30-22-32(41(23-30)35(44)48-37(2,3)4)33(49-50(8,9)38(5,6)7)31(20-26-17-27(39)21-28(40)18-26)34(43)42-29(24-47-36(42)45)19-25-14-12-11-13-15-25/h10-15,17-18,21,29-33H,1,16,19-20,22-24H2,2-9H3/t29-,30?,31-,32?,33-/m0/s1
InChIKeyKNYMFWBUVOPJDK-GJYLGBKWSA-N
MW714.92 g/mol
LogP7.68
Rot. Bonds12

About tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 69195911) has the molecular formula C38H52F2N2O7Si and a molecular weight of 714.92 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID69195911
Molecular FormulaC38H52F2N2O7Si
Molecular Weight714.92 g/mol
Exact Mass714.35
IUPAC Nametert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H52F2N2O7Si/c1-10-16-46-30-22-32(41(23-30)35(44)48-37(2,3)4)33(49-50(8,9)38(5,6)7)31(20-26-17-27(39)21-28(40)18-26)34(43)42-29(24-47-36(42)45)19-25-14-12-11-13-15-25/h10-15,17-18,21,29-33H,1,16,19-20,22-24H2,2-9H3/t29-,30?,31-,32?,33-/m0/s1
InChIKeyKNYMFWBUVOPJDK-GJYLGBKWSA-N
XLogP7.68
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 69195911) is tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCOC1CC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is KNYMFWBUVOPJDK-GJYLGBKWSA-N. The full InChI is InChI=1S/C38H52F2N2O7Si/c1-10-16-46-30-22-32(41(23-30)35(44)48-37(2,3)4)33(49-50(8,9)38(5,6)7)31(20-26-17-27(39)21-28(40)18-26)34(43)42-29(24-47-36(42)45)19-25-14-12-11-13-15-25/h10-15,17-18,21,29-33H,1,16,19-20,22-24H2,2-9H3/t29-,30?,31-,32?,33-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 714.92 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 69195911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).