methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate

C9H14F2N2O2 — CID 83854889

IUPACmethyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1CN2CC(F)(F)CC2CN1
InChIInChI=1S/C9H14F2N2O2/c1-15-8(14)7-4-13-5-9(10,11)2-6(13)3-12-7/h6-7,12H,2-5H2,1H3
InChIKeyNVSVXFFAFCIFHV-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.16
Rot. Bonds1

About methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate

methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate (PubChem CID 83854889) has the molecular formula C9H14F2N2O2 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
PubChem CID83854889
Molecular FormulaC9H14F2N2O2
Molecular Weight220.22 g/mol
Exact Mass220.10
IUPAC Namemethyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1CN2CC(F)(F)CC2CN1
InChIInChI=1S/C9H14F2N2O2/c1-15-8(14)7-4-13-5-9(10,11)2-6(13)3-12-7/h6-7,12H,2-5H2,1H3
InChIKeyNVSVXFFAFCIFHV-UHFFFAOYSA-N
XLogP-0.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate (CID 83854889) is methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate is COC(=O)C1CN2CC(F)(F)CC2CN1.
What is the InChIKey of methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is NVSVXFFAFCIFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O2/c1-15-8(14)7-4-13-5-9(10,11)2-6(13)3-12-7/h6-7,12H,2-5H2,1H3.
What are the key properties of methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate?
methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 83854889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).