methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate

C16H21BrN2O2 — CID 102767939

IUPACmethyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C16H21BrN2O2/c1-21-16(20)12-4-5-13(15(17)9-12)10-18-7-8-19-6-2-3-14(19)11-18/h4-5,9,14H,2-3,6-8,10-11H2,1H3
InChIKeyRMASLTJPQWEZJJ-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.52
Rot. Bonds3

About methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate

methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate (PubChem CID 102767939) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
PubChem CID102767939
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Namemethyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C16H21BrN2O2/c1-21-16(20)12-4-5-13(15(17)9-12)10-18-7-8-19-6-2-3-14(19)11-18/h4-5,9,14H,2-3,6-8,10-11H2,1H3
InChIKeyRMASLTJPQWEZJJ-UHFFFAOYSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
CID 102767290
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
CID 102767577

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate?
The IUPAC name of methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate (CID 102767939) is methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate.
What is the SMILES notation for methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate?
The canonical SMILES for methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate is COC(=O)c1ccc(CN2CCN3CCCC3C2)c(Br)c1.
What is the InChIKey of methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate?
The InChIKey is RMASLTJPQWEZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-21-16(20)12-4-5-13(15(17)9-12)10-18-7-8-19-6-2-3-14(19)11-18/h4-5,9,14H,2-3,6-8,10-11H2,1H3.
What are the key properties of methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate?
methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate has a molecular weight of 353.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate is sourced from PubChem (CID 102767939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).