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

C23H30F3N3O7 — CID 126693460

IUPACtert-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
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+](=O)[O-])ccc2F)[C@H]1F
InChIInChI=1S/C23H30F3N3O7/c1-12(24)16-17(26)23(8,14-11-13(29(32)33)9-10-15(14)25)27-18(34-16)28(19(30)35-21(2,3)4)20(31)36-22(5,6)7/h9-12,16-17H,1-8H3/t12-,16-,17+,23-/m1/s1
InChIKeyKGYMYCUKNXUUCA-OEDRFHNNSA-N
MW517.50 g/mol
LogP5.57
Rot. Bonds3

About 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

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 (PubChem CID 126693460) has the molecular formula C23H30F3N3O7 and a molecular weight of 517.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126693460
Molecular FormulaC23H30F3N3O7
Molecular Weight517.50 g/mol
Exact Mass517.20
IUPAC Nametert-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
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+](=O)[O-])ccc2F)[C@H]1F
InChIInChI=1S/C23H30F3N3O7/c1-12(24)16-17(26)23(8,14-11-13(29(32)33)9-10-15(14)25)27-18(34-16)28(19(30)35-21(2,3)4)20(31)36-22(5,6)7/h9-12,16-17H,1-8H3/t12-,16-,17+,23-/m1/s1
InChIKeyKGYMYCUKNXUUCA-OEDRFHNNSA-N
XLogP5.57
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-[(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,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
[(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
(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
CID 58304190
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 58304204
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58304218
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250596
[5-(2-Fluoro-5-nitro-phenyl)-5-trifluoromethyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-yl]-carbamic acid tert-butyl ester
CID 66666190
tert-butyl N-[4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 67233584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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+](=O)[O-])ccc2F)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is KGYMYCUKNXUUCA-OEDRFHNNSA-N. The full InChI is InChI=1S/C23H30F3N3O7/c1-12(24)16-17(26)23(8,14-11-13(29(32)33)9-10-15(14)25)27-18(34-16)28(19(30)35-21(2,3)4)20(31)36-22(5,6)7/h9-12,16-17H,1-8H3/t12-,16-,17+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126693460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).