tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate

C17H22BrNO4 — CID 177204980

IUPACtert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate
SMILESC[C@@H]1CO[C@@H]2COc3cc(Br)ccc3[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-10-8-21-14-9-22-13-7-11(18)5-6-12(13)15(14)19(10)16(20)23-17(2,3)4/h5-7,10,14-15H,8-9H2,1-4H3/t10-,14-,15+/m1/s1
InChIKeyDRGBERJAVPOSIY-KMUNFCNLSA-N
MW384.27 g/mol
LogP3.91
Rot. Bonds

About tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate

tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 177204980) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID177204980
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nametert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate
SMILESC[C@@H]1CO[C@@H]2COc3cc(Br)ccc3[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-10-8-21-14-9-22-13-7-11(18)5-6-12(13)15(14)19(10)16(20)23-17(2,3)4/h5-7,10,14-15H,8-9H2,1-4H3/t10-,14-,15+/m1/s1
InChIKeyDRGBERJAVPOSIY-KMUNFCNLSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate (CID 177204980) is tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate is C[C@@H]1CO[C@@H]2COc3cc(Br)ccc3[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is DRGBERJAVPOSIY-KMUNFCNLSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-10-8-21-14-9-22-13-7-11(18)5-6-12(13)15(14)19(10)16(20)23-17(2,3)4/h5-7,10,14-15H,8-9H2,1-4H3/t10-,14-,15+/m1/s1.
What are the key properties of tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate?
tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177204980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).