benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

C13H13BrN2O3 — CID 58134965

IUPACbenzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIInChI=1S/C13H13BrN2O3/c14-12-10-6-16(7-11(10)19-15-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyKDKXIQNFPHWSBI-MNOVXSKESA-N
MW325.16 g/mol
LogP2.36
Rot. Bonds2

About benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (PubChem CID 58134965) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
PubChem CID58134965
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namebenzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIInChI=1S/C13H13BrN2O3/c14-12-10-6-16(7-11(10)19-15-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyKDKXIQNFPHWSBI-MNOVXSKESA-N
XLogP2.36
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 71214902

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The IUPAC name of benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (CID 58134965) is benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The canonical SMILES for benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2ON=C(Br)[C@@H]2C1.
What is the InChIKey of benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The InChIKey is KDKXIQNFPHWSBI-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-12-10-6-16(7-11(10)19-15-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1.
What are the key properties of benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 58134965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).