[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone

C18H19BrN2O3 — CID 120658923

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2cccc(Br)c2)o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19BrN2O3/c19-14-2-1-3-15(6-14)23-11-16-4-5-17(24-16)18(22)21-9-12-7-20-8-13(12)10-21/h1-6,12-13,20H,7-11H2/t12-,13+
InChIKeyJWKGRPUEKXNADB-BETUJISGSA-N
MW391.27 g/mol
LogP2.91
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone (PubChem CID 120658923) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
PubChem CID120658923
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2cccc(Br)c2)o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19BrN2O3/c19-14-2-1-3-15(6-14)23-11-16-4-5-17(24-16)18(22)21-9-12-7-20-8-13(12)10-21/h1-6,12-13,20H,7-11H2/t12-,13+
InChIKeyJWKGRPUEKXNADB-BETUJISGSA-N
XLogP2.91
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone with MolForge

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Related Compounds

[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55773113
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone;hydrochloride
CID 120658032
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[5-[(3-bromophenoxy)methyl]furan-2-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001078
5-[(3-bromophenoxy)methyl]-N-(2-pyrrolidin-3-ylethyl)furan-2-carboxamide;hydrochloride
CID 119537396
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119469178
4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839784
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
5-[(3-bromophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]furan-2-carboxamide
CID 56559319
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 120657669

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone (CID 120658923) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2cccc(Br)c2)o1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is JWKGRPUEKXNADB-BETUJISGSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c19-14-2-1-3-15(6-14)23-11-16-4-5-17(24-16)18(22)21-9-12-7-20-8-13(12)10-21/h1-6,12-13,20H,7-11H2/t12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 391.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 120658923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).