(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H19BrN2O — CID 95792117

IUPAC(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O/c1-10-7-15-6-2-3-11(15)8-16(10)9-12-4-5-13(14)17-12/h4-5,10-11H,2-3,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyKJAVUNFFXFBSSK-WDEREUQCSA-N
MW299.21 g/mol
LogP2.71
Rot. Bonds2

About (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 95792117) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID95792117
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O/c1-10-7-15-6-2-3-11(15)8-16(10)9-12-4-5-13(14)17-12/h4-5,10-11H,2-3,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyKJAVUNFFXFBSSK-WDEREUQCSA-N
XLogP2.71
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

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(3R)-3-methyl-2-[[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211302
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(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
trimethyl-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]silane
CID 103438477
[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 79945970
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 82982960
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
N-methyl-1-[2-methyl-5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]furan-3-yl]methanamine
CID 79945685
(3S)-2-[(2,6-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211191

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 95792117) is (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(Br)o1.
What is the InChIKey of (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KJAVUNFFXFBSSK-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10-7-15-6-2-3-11(15)8-16(10)9-12-4-5-13(14)17-12/h4-5,10-11H,2-3,6-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 299.21 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 95792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).