(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C12H12BrClN2O — CID 58134955

IUPAC(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESClc1ccc(CN2C[C@@H]3C(Br)=NO[C@@H]3C2)cc1
InChIInChI=1S/C12H12BrClN2O/c13-12-10-6-16(7-11(10)17-15-12)5-8-1-3-9(14)4-2-8/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyBHMDJKQSPYCCSU-WDEREUQCSA-N
MW315.60 g/mol
LogP2.88
Rot. Bonds2

About (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 58134955) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID58134955
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESClc1ccc(CN2C[C@@H]3C(Br)=NO[C@@H]3C2)cc1
InChIInChI=1S/C12H12BrClN2O/c13-12-10-6-16(7-11(10)17-15-12)5-8-1-3-9(14)4-2-8/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyBHMDJKQSPYCCSU-WDEREUQCSA-N
XLogP2.88
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 58134955) is (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Clc1ccc(CN2C[C@@H]3C(Br)=NO[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is BHMDJKQSPYCCSU-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c13-12-10-6-16(7-11(10)17-15-12)5-8-1-3-9(14)4-2-8/h1-4,10-11H,5-7H2/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 315.60 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 58134955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).