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

C23H32F2N2O5 — CID 68814265

IUPACtert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C23H32F2N2O5/c1-13(28)27-19(9-14-7-15(24)10-16(25)8-14)20(31-23(27,5)6)18-11-17(29)12-26(18)21(30)32-22(2,3)4/h7-8,10,17-20,29H,9,11-12H2,1-6H3/t17-,18+,19-,20+/m0/s1
InChIKeyUNGJMEXGBILRRO-ZGXWSNOMSA-N
MW454.51 g/mol
LogP3.23
Rot. Bonds3

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

tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 68814265) has the molecular formula C23H32F2N2O5 and a molecular weight of 454.51 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID68814265
Molecular FormulaC23H32F2N2O5
Molecular Weight454.51 g/mol
Exact Mass454.23
IUPAC Nametert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C23H32F2N2O5/c1-13(28)27-19(9-14-7-15(24)10-16(25)8-14)20(31-23(27,5)6)18-11-17(29)12-26(18)21(30)32-22(2,3)4/h7-8,10,17-20,29H,9,11-12H2,1-6H3/t17-,18+,19-,20+/m0/s1
InChIKeyUNGJMEXGBILRRO-ZGXWSNOMSA-N
XLogP3.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-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,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 68814265) is tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UNGJMEXGBILRRO-ZGXWSNOMSA-N. The full InChI is InChI=1S/C23H32F2N2O5/c1-13(28)27-19(9-14-7-15(24)10-16(25)8-14)20(31-23(27,5)6)18-11-17(29)12-26(18)21(30)32-22(2,3)4/h7-8,10,17-20,29H,9,11-12H2,1-6H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 68814265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).