tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate

C21H26F2N2O6 — CID 59167959

IUPACtert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)N1C(=O)O[C@H]([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H26F2N2O6/c1-11(26)25-17(7-12-5-13(22)8-14(23)6-12)18(30-20(25)29)16-9-15(27)10-24(16)19(28)31-21(2,3)4/h5-6,8,15-18,27H,7,9-10H2,1-4H3/t15-,16-,17+,18-/m1/s1
InChIKeyGELASTNCFKDNGD-ZJPYXAASSA-N
MW440.44 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59167959) has the molecular formula C21H26F2N2O6 and a molecular weight of 440.44 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59167959
Molecular FormulaC21H26F2N2O6
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)N1C(=O)O[C@H]([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H26F2N2O6/c1-11(26)25-17(7-12-5-13(22)8-14(23)6-12)18(30-20(25)29)16-9-15(27)10-24(16)19(28)31-21(2,3)4/h5-6,8,15-18,27H,7,9-10H2,1-4H3/t15-,16-,17+,18-/m1/s1
InChIKeyGELASTNCFKDNGD-ZJPYXAASSA-N
XLogP2.61
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 59167959) is tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(=O)N1C(=O)O[C@H]([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GELASTNCFKDNGD-ZJPYXAASSA-N. The full InChI is InChI=1S/C21H26F2N2O6/c1-11(26)25-17(7-12-5-13(22)8-14(23)6-12)18(30-20(25)29)16-9-15(27)10-24(16)19(28)31-21(2,3)4/h5-6,8,15-18,27H,7,9-10H2,1-4H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 2.61, 3 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-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59167959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).