tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H35FN4O6 — CID 90748846

IUPACtert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C3=CC(CN(C(=O)OC(C)(C)C)c4ccon4)ON3)cc2F)CC1
InChIInChI=1S/C28H35FN4O6/c1-27(2,3)37-25(34)32-12-9-18(10-13-32)21-8-7-19(15-22(21)29)23-16-20(39-30-23)17-33(24-11-14-36-31-24)26(35)38-28(4,5)6/h7-9,11,14-16,20,30H,10,12-13,17H2,1-6H3
InChIKeyYZROTDOBHOTPIS-UHFFFAOYSA-N
MW542.61 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90748846) has the molecular formula C28H35FN4O6 and a molecular weight of 542.61 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90748846
Molecular FormulaC28H35FN4O6
Molecular Weight542.61 g/mol
Exact Mass542.25
IUPAC Nametert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C3=CC(CN(C(=O)OC(C)(C)C)c4ccon4)ON3)cc2F)CC1
InChIInChI=1S/C28H35FN4O6/c1-27(2,3)37-25(34)32-12-9-18(10-13-32)21-8-7-19(15-22(21)29)23-16-20(39-30-23)17-33(24-11-14-36-31-24)26(35)38-28(4,5)6/h7-9,11,14-16,20,30H,10,12-13,17H2,1-6H3
InChIKeyYZROTDOBHOTPIS-UHFFFAOYSA-N
XLogP5.52
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90748846) is tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(C3=CC(CN(C(=O)OC(C)(C)C)c4ccon4)ON3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YZROTDOBHOTPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O6/c1-27(2,3)37-25(34)32-12-9-18(10-13-32)21-8-7-19(15-22(21)29)23-16-20(39-30-23)17-33(24-11-14-36-31-24)26(35)38-28(4,5)6/h7-9,11,14-16,20,30H,10,12-13,17H2,1-6H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[5-[[(2-methylpropan-2-yl)oxycarbonyl-(1,2-oxazol-3-yl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90748846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).