tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate

C19H24BrFN2O5 — CID 139530991

IUPACtert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCOc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21
InChIInChI=1S/C19H24BrFN2O5/c1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4/h7-8,13,16H,5-6,9-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyFHOJQBINXAJBFB-CZUORRHYSA-N
MW459.31 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 139530991) has the molecular formula C19H24BrFN2O5 and a molecular weight of 459.31 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID139530991
Molecular FormulaC19H24BrFN2O5
Molecular Weight459.31 g/mol
Exact Mass458.09
IUPAC Nametert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCOc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21
InChIInChI=1S/C19H24BrFN2O5/c1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4/h7-8,13,16H,5-6,9-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyFHOJQBINXAJBFB-CZUORRHYSA-N
XLogP3.34
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Related Compounds

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CID 165147215
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
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tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
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CID 158329791
CID 158329791
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate (CID 139530991) is tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate is COc1cc(Br)c(F)cc1N1C(=O)CO[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21.
What is the InChIKey of tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is FHOJQBINXAJBFB-CZUORRHYSA-N. The full InChI is InChI=1S/C19H24BrFN2O5/c1-19(2,3)28-18(25)22-6-5-13-16(9-22)27-10-17(24)23(13)14-8-12(21)11(20)7-15(14)26-4/h7-8,13,16H,5-6,9-10H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 459.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 139530991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).