tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H32F3N3O5 — CID 126693463

IUPACtert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H](F)[C@H]1OC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F
InChIInChI=1S/C23H32F3N3O5/c1-12(24)16-17(26)23(8,14-11-13(27)9-10-15(14)25)28-18(32-16)29(19(30)33-21(2,3)4)20(31)34-22(5,6)7/h9-12,16-17H,27H2,1-8H3/t12-,16-,17+,23-/m1/s1
InChIKeyIOROPYVUIFCRBV-OEDRFHNNSA-N
MW487.52 g/mol
LogP5.25
Rot. Bonds2

About tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126693463) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126693463
Molecular FormulaC23H32F3N3O5
Molecular Weight487.52 g/mol
Exact Mass487.23
IUPAC Nametert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H](F)[C@H]1OC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F
InChIInChI=1S/C23H32F3N3O5/c1-12(24)16-17(26)23(8,14-11-13(27)9-10-15(14)25)28-18(32-16)29(19(30)33-21(2,3)4)20(31)34-22(5,6)7/h9-12,16-17H,27H2,1-8H3/t12-,16-,17+,23-/m1/s1
InChIKeyIOROPYVUIFCRBV-OEDRFHNNSA-N
XLogP5.25
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126693463) is tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H](F)[C@H]1OC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F.
What is the InChIKey of tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IOROPYVUIFCRBV-OEDRFHNNSA-N. The full InChI is InChI=1S/C23H32F3N3O5/c1-12(24)16-17(26)23(8,14-11-13(27)9-10-15(14)25)28-18(32-16)29(19(30)33-21(2,3)4)20(31)34-22(5,6)7/h9-12,16-17H,27H2,1-8H3/t12-,16-,17+,23-/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 487.52 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126693463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).