tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate

C16H18F3N3O5 — CID 58304204

IUPACtert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CO1
InChIInChI=1S/C16H18F3N3O5/c1-14(2,3)27-13(23)20-12-21-15(4,16(18,19)8-26-12)10-7-9(22(24)25)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21,23)/t15-/m1/s1
InChIKeyZSKAFKJZWFQWJV-OAHLLOKOSA-N
MW389.33 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate

tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate (PubChem CID 58304204) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
PubChem CID58304204
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Nametert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CO1
InChIInChI=1S/C16H18F3N3O5/c1-14(2,3)27-13(23)20-12-21-15(4,16(18,19)8-26-12)10-7-9(22(24)25)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21,23)/t15-/m1/s1
InChIKeyZSKAFKJZWFQWJV-OAHLLOKOSA-N
XLogP3.50
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118441050
tert-butyl N-[(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693460
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
tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate
CID 53250159
tert-butyl N-[(4aS,5S,8aS)-5-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827165
tert-butyl N-[(4aS,8aS)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827212
tert-butyl N-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827414
tert-butyl N-[(4aS,7R,8aS)-7-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827603
tert-butyl N-[(4aS,5R,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827609
tert-butyl N-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827751
[(R)-4-(5-amino-2-fluoro-phenyl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl]-carbamic acid tert-butyl ester
CID 58304160
(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 58304184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate (CID 58304204) is tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)C(F)(F)CO1.
What is the InChIKey of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
The InChIKey is ZSKAFKJZWFQWJV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-14(2,3)27-13(23)20-12-21-15(4,16(18,19)8-26-12)10-7-9(22(24)25)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate?
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate has a molecular weight of 389.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 58304204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).