(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole

C5H7BrN2O — CID 124917431

IUPAC(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
SMILESBrC1=NO[C@@H]2CNC[C@H]12
InChIInChI=1S/C5H7BrN2O/c6-5-3-1-7-2-4(3)9-8-5/h3-4,7H,1-2H2/t3-,4+/m0/s1
InChIKeyCVJNAACULBNUQZ-IUYQGCFVSA-N
MW191.03 g/mol
LogP0.31
Rot. Bonds

About (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole

(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole (PubChem CID 124917431) has the molecular formula C5H7BrN2O and a molecular weight of 191.03 g/mol. Its IUPAC name is (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
PubChem CID124917431
Molecular FormulaC5H7BrN2O
Molecular Weight191.03 g/mol
Exact Mass189.97
IUPAC Name(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
SMILESBrC1=NO[C@@H]2CNC[C@H]12
InChIInChI=1S/C5H7BrN2O/c6-5-3-1-7-2-4(3)9-8-5/h3-4,7H,1-2H2/t3-,4+/m0/s1
InChIKeyCVJNAACULBNUQZ-IUYQGCFVSA-N
XLogP0.31
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.03
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
CID 86626599
5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
CID 117274137
(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-amine
CID 67310454
2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
CID 83949332
2-(2-bromophenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 115062551
(1S,9R)-8-oxa-3,5,11-triaza-4-phosphatricyclo[7.3.0.02,6]dodec-2(6)-ene
CID 162738915
[3-(oxomethylidene)-4,5,6,6a-tetrahydro-3aH-furo[3,4-c]pyrrol-1-ylidene]methanone
CID 88831004
tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 24828330
5-(azetidin-3-yl)-3-bromo-1,2-oxazole
CID 167720957
(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
CID 131860304
2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione;hydrochloride
CID 57476085
(1S,18S)-2,5,8,11,14,17-hexaoxa-20-azabicyclo[16.3.0]henicosane
CID 102121960

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole (CID 124917431) is (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole is BrC1=NO[C@@H]2CNC[C@H]12.
What is the InChIKey of (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The InChIKey is CVJNAACULBNUQZ-IUYQGCFVSA-N. The full InChI is InChI=1S/C5H7BrN2O/c6-5-3-1-7-2-4(3)9-8-5/h3-4,7H,1-2H2/t3-,4+/m0/s1.
What are the key properties of (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
(3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole has a molecular weight of 191.03 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-bromo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 124917431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).