tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate

C21H27FN4O5 — CID 18466553

IUPACtert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(=O)o1
InChIInChI=1S/C21H27FN4O5/c1-14(27)23-13-26-12-16(19(28)31-26)15-5-6-18(17(22)11-15)24-7-9-25(10-8-24)20(29)30-21(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,23,27)
InChIKeyKTCNEYPZOUOUCP-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 18466553) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID18466553
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(=O)o1
InChIInChI=1S/C21H27FN4O5/c1-14(27)23-13-26-12-16(19(28)31-26)15-5-6-18(17(22)11-15)24-7-9-25(10-8-24)20(29)30-21(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,23,27)
InChIKeyKTCNEYPZOUOUCP-UHFFFAOYSA-N
XLogP2.40
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 18466553) is tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate is CC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(=O)o1.
What is the InChIKey of tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is KTCNEYPZOUOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-14(27)23-13-26-12-16(19(28)31-26)15-5-6-18(17(22)11-15)24-7-9-25(10-8-24)20(29)30-21(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18466553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).