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

C30H38F2N2O5 — CID 68814284

IUPACtert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C30H38F2N2O5/c1-19(35)34-26(14-21-12-22(31)15-23(32)13-21)27(38-30(34,5)6)25-16-24(37-18-20-10-8-7-9-11-20)17-33(25)28(36)39-29(2,3)4/h7-13,15,24-27H,14,16-18H2,1-6H3/t24-,25-,26+,27-/m1/s1
InChIKeyLZYRZSVYMUULAG-JVYGEBFASA-N
MW544.64 g/mol
LogP5.45
Rot. Bonds6

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

tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 68814284) has the molecular formula C30H38F2N2O5 and a molecular weight of 544.64 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID68814284
Molecular FormulaC30H38F2N2O5
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C30H38F2N2O5/c1-19(35)34-26(14-21-12-22(31)15-23(32)13-21)27(38-30(34,5)6)25-16-24(37-18-20-10-8-7-9-11-20)17-33(25)28(36)39-29(2,3)4/h7-13,15,24-27H,14,16-18H2,1-6H3/t24-,25-,26+,27-/m1/s1
InChIKeyLZYRZSVYMUULAG-JVYGEBFASA-N
XLogP5.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 68814284) is tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is LZYRZSVYMUULAG-JVYGEBFASA-N. The full InChI is InChI=1S/C30H38F2N2O5/c1-19(35)34-26(14-21-12-22(31)15-23(32)13-21)27(38-30(34,5)6)25-16-24(37-18-20-10-8-7-9-11-20)17-33(25)28(36)39-29(2,3)4/h7-13,15,24-27H,14,16-18H2,1-6H3/t24-,25-,26+,27-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 544.64 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 68814284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).