methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate

C16H21FN2O2 — CID 136589010

IUPACmethyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN3C[C@@H](F)C[C@H]3C2)c1
InChIInChI=1S/C16H21FN2O2/c1-21-16(20)13-4-2-3-12(7-13)9-18-5-6-19-10-14(17)8-15(19)11-18/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyBJPJQTZPWWMTMC-GJZGRUSLSA-N
MW292.35 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate

methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate (PubChem CID 136589010) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
PubChem CID136589010
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Namemethyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN3C[C@@H](F)C[C@H]3C2)c1
InChIInChI=1S/C16H21FN2O2/c1-21-16(20)13-4-2-3-12(7-13)9-18-5-6-19-10-14(17)8-15(19)11-18/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyBJPJQTZPWWMTMC-GJZGRUSLSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate with MolForge

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Related Compounds

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methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
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methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
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ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
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methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
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methyl 3-[[1'-(4,4-difluorocyclohexyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
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methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
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methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate (CID 136589010) is methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN3C[C@@H](F)C[C@H]3C2)c1.
What is the InChIKey of methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The InChIKey is BJPJQTZPWWMTMC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-21-16(20)13-4-2-3-12(7-13)9-18-5-6-19-10-14(17)8-15(19)11-18/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate has a molecular weight of 292.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate is sourced from PubChem (CID 136589010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).