tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate

C25H35FN2O6 — CID 68814725

IUPACtert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)C1COC(=O)N1C(=O)C(Cc1ccccc1)C(O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35FN2O6/c1-15(2)20-14-33-24(32)28(20)22(30)18(11-16-9-7-6-8-10-16)21(29)19-12-17(26)13-27(19)23(31)34-25(3,4)5/h6-10,15,17-21,29H,11-14H2,1-5H3
InChIKeyPAWWUONKXSYJRU-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 68814725) has the molecular formula C25H35FN2O6 and a molecular weight of 478.56 g/mol. Its IUPAC name is tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID68814725
Molecular FormulaC25H35FN2O6
Molecular Weight478.56 g/mol
Exact Mass478.25
IUPAC Nametert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)C1COC(=O)N1C(=O)C(Cc1ccccc1)C(O)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35FN2O6/c1-15(2)20-14-33-24(32)28(20)22(30)18(11-16-9-7-6-8-10-16)21(29)19-12-17(26)13-27(19)23(31)34-25(3,4)5/h6-10,15,17-21,29H,11-14H2,1-5H3
InChIKeyPAWWUONKXSYJRU-UHFFFAOYSA-N
XLogP3.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate (CID 68814725) is tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)C1COC(=O)N1C(=O)C(Cc1ccccc1)C(O)C1CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PAWWUONKXSYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O6/c1-15(2)20-14-33-24(32)28(20)22(30)18(11-16-9-7-6-8-10-16)21(29)19-12-17(26)13-27(19)23(31)34-25(3,4)5/h6-10,15,17-21,29H,11-14H2,1-5H3.
What are the key properties of tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 68814725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).