methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate

C9H16N2O2 — CID 10583633

IUPACmethyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1CN2CCC[C@H]2CN1
InChIInChI=1S/C9H16N2O2/c1-13-9(12)8-6-11-4-2-3-7(11)5-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyNPRJZFPRCHQZLI-JGVFFNPUSA-N
MW184.24 g/mol
LogP-0.40
Rot. Bonds1

About methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate

methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate (PubChem CID 10583633) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
PubChem CID10583633
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1CN2CCC[C@H]2CN1
InChIInChI=1S/C9H16N2O2/c1-13-9(12)8-6-11-4-2-3-7(11)5-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyNPRJZFPRCHQZLI-JGVFFNPUSA-N
XLogP-0.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate (CID 10583633) is methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate is COC(=O)[C@H]1CN2CCC[C@H]2CN1.
What is the InChIKey of methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is NPRJZFPRCHQZLI-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-9(12)8-6-11-4-2-3-7(11)5-10-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 184.24 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 10583633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).