methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate

C16H21FN2O2 — CID 138613069

IUPACmethyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CCN3CCC[C@@]3(C)C2)cc1F
InChIInChI=1S/C16H21FN2O2/c1-16-6-3-7-19(16)9-8-18(11-16)12-4-5-13(14(17)10-12)15(20)21-2/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyWUDOCFPHJACMFC-INIZCTEOSA-N
MW292.35 g/mol
LogP2.29
Rot. Bonds2

About methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate

methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 138613069) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID138613069
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Namemethyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CCN3CCC[C@@]3(C)C2)cc1F
InChIInChI=1S/C16H21FN2O2/c1-16-6-3-7-19(16)9-8-18(11-16)12-4-5-13(14(17)10-12)15(20)21-2/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyWUDOCFPHJACMFC-INIZCTEOSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate (CID 138613069) is methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(N2CCN3CCC[C@@]3(C)C2)cc1F.
What is the InChIKey of methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is WUDOCFPHJACMFC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16-6-3-7-19(16)9-8-18(11-16)12-4-5-13(14(17)10-12)15(20)21-2/h4-5,10H,3,6-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 292.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 138613069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).