tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

C25H31FN6O5 — CID 68541825

About tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 68541825) has the molecular formula C25H31FN6O5 and a molecular weight of 514.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 68541825
• Molecular Formula: C25H31FN6O5
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.23
• IUPAC Name: tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H31FN6O5/c1-16(33)27-14-19-15-32(24(35)36-19)18-5-6-20(21(26)11-18)17-12-28-22(29-13-17)30-7-9-31(10-8-30)23(34)37-25(2,3)4/h5-6,11-13,19H,7-10,14-15H2,1-4H3,(H,27,33)/t19-/m0/s1
• InChIKey: SMQAJGGDJVIMML-IBGZPJMESA-N
• XLogP: 2.80
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 68541825) is tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c(F)c2)C(=O)O1.

What is the InChIKey of tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is SMQAJGGDJVIMML-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31FN6O5/c1-16(33)27-14-19-15-32(24(35)36-19)18-5-6-20(21(26)11-18)17-12-28-22(29-13-17)30-7-9-31(10-8-30)23(34)37-25(2,3)4/h5-6,11-13,19H,7-10,14-15H2,1-4H3,(H,27,33)/t19-/m0/s1.

What are the key properties of tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68541825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).