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

C12H12BrClN2O — CID 123941105

IUPAC(6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESClc1ccc(CN2CC3=C(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/h1-4,11,15H,5-7H2/t11-/m0/s1
InChIKeyKEODWJIOXPSXTD-NSHDSACASA-N
MW315.60 g/mol
LogP2.67
Rot. Bonds2

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

(6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 123941105) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID123941105
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name(6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESClc1ccc(CN2CC3=C(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/h1-4,11,15H,5-7H2/t11-/m0/s1
InChIKeyKEODWJIOXPSXTD-NSHDSACASA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(R)-1-(4-Chloro-benzyl)-pyrrolidin-3-ol
CID 40514613
1-(4-Chlorobenzyl)pyrrolidin-3-ol
CID 23762367
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
(3aR,6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 58134874
(3aS,6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 58134955
(3aR)-3-bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 89012406
3-Bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 91466069
3-Bromo-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91558670
(6aS)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 124008546
3-Bromo-5-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 144094058
(3aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole
CID 144094191
(S)-1-(4-chlorobenzyl)pyrrolidin-3-ol
CID 40514615

Frequently Asked Questions

What is the IUPAC name of (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 123941105) is (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Clc1ccc(CN2CC3=C(Br)NO[C@H]3C2)cc1.
What is the InChIKey of (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is KEODWJIOXPSXTD-NSHDSACASA-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/h1-4,11,15H,5-7H2/t11-/m0/s1.
What are the key properties of (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 315.60 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-bromo-5-[(4-chlorophenyl)methyl]-2,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 123941105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).