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

C25H33F4N3O5 — CID 126693221

IUPACtert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1
InChIInChI=1S/C25H33F4N3O5/c1-22(2,3)36-20(33)32(21(34)37-23(4,5)6)19-31-24(7,15-12-14(30)10-11-16(15)26)17(27)18(35-19)25(28,29)13-8-9-13/h10-13,17-18H,8-9,30H2,1-7H3/t17-,18-,24+/m0/s1
InChIKeyJBFUCCGXNGLSTI-LLJLJFOGSA-N
MW531.55 g/mol
LogP5.93
Rot. Bonds3

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

tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126693221) has the molecular formula C25H33F4N3O5 and a molecular weight of 531.55 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126693221
Molecular FormulaC25H33F4N3O5
Molecular Weight531.55 g/mol
Exact Mass531.24
IUPAC Nametert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1
InChIInChI=1S/C25H33F4N3O5/c1-22(2,3)36-20(33)32(21(34)37-23(4,5)6)19-31-24(7,15-12-14(30)10-11-16(15)26)17(27)18(35-19)25(28,29)13-8-9-13/h10-13,17-18H,8-9,30H2,1-7H3/t17-,18-,24+/m0/s1
InChIKeyJBFUCCGXNGLSTI-LLJLJFOGSA-N
XLogP5.93
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 55.93
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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126693221) is tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)C2CC2)O1.
What is the InChIKey of tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JBFUCCGXNGLSTI-LLJLJFOGSA-N. The full InChI is InChI=1S/C25H33F4N3O5/c1-22(2,3)36-20(33)32(21(34)37-23(4,5)6)19-31-24(7,15-12-14(30)10-11-16(15)26)17(27)18(35-19)25(28,29)13-8-9-13/h10-13,17-18H,8-9,30H2,1-7H3/t17-,18-,24+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 531.55 g/mol, XLogP of 5.93, 3 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,6S)-4-(5-amino-2-fluorophenyl)-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).