methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate

C19H21FN4O5 — CID 22022963

IUPACmethyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H21FN4O5/c1-26-19(25)24-7-5-23(6-8-24)17-3-2-13(10-15(17)20)16-11-14(29-21-16)12-27-18-4-9-28-22-18/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyVCQBTXXEVYZTMG-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.27
Rot. Bonds5

About methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate

methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 22022963) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID22022963
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Namemethyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H21FN4O5/c1-26-19(25)24-7-5-23(6-8-24)17-3-2-13(10-15(17)20)16-11-14(29-21-16)12-27-18-4-9-28-22-18/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyVCQBTXXEVYZTMG-UHFFFAOYSA-N
XLogP2.27
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (CID 22022963) is methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1.
What is the InChIKey of methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is VCQBTXXEVYZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-26-19(25)24-7-5-23(6-8-24)17-3-2-13(10-15(17)20)16-11-14(29-21-16)12-27-18-4-9-28-22-18/h2-4,9-10,14H,5-8,11-12H2,1H3.
What are the key properties of methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 22022963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).