tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

C10H15BrN2O3 — CID 58134953

IUPACtert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1
InChIInChI=1S/C10H15BrN2O3/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-12-8(6)11/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyPBHFWAFWEMOQAC-NKWVEPMBSA-N
MW291.15 g/mol
LogP1.96
Rot. Bonds

About tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (PubChem CID 58134953) has the molecular formula C10H15BrN2O3 and a molecular weight of 291.15 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
PubChem CID58134953
Molecular FormulaC10H15BrN2O3
Molecular Weight291.15 g/mol
Exact Mass290.03
IUPAC Nametert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1
InChIInChI=1S/C10H15BrN2O3/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-12-8(6)11/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyPBHFWAFWEMOQAC-NKWVEPMBSA-N
XLogP1.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 122194226
tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971123
tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 155732673
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 171371619
tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971835
5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 164991773
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 165366627
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (CID 58134953) is tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The InChIKey is PBHFWAFWEMOQAC-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H15BrN2O3/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-12-8(6)11/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate has a molecular weight of 291.15 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 58134953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).