methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate

C13H24N2O4S — CID 78993753

IUPACmethyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC2CCCN2CC1C
InChIInChI=1S/C13H24N2O4S/c1-11-9-14-7-3-5-12(14)10-15(11)20(17,18)8-4-6-13(16)19-2/h11-12H,3-10H2,1-2H3
InChIKeyFTRPJZRCJIZDCN-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.44
Rot. Bonds5

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

methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate (PubChem CID 78993753) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate
PubChem CID78993753
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC2CCCN2CC1C
InChIInChI=1S/C13H24N2O4S/c1-11-9-14-7-3-5-12(14)10-15(11)20(17,18)8-4-6-13(16)19-2/h11-12H,3-10H2,1-2H3
InChIKeyFTRPJZRCJIZDCN-UHFFFAOYSA-N
XLogP0.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,8aR)-3-methyl-2-propylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425480
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 61460139
N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine
CID 79931278
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
CID 122070228
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
CID 99636403
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate?
The IUPAC name of methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate (CID 78993753) is methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate.
What is the SMILES notation for methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate?
The canonical SMILES for methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate is COC(=O)CCCS(=O)(=O)N1CC2CCCN2CC1C.
What is the InChIKey of methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate?
The InChIKey is FTRPJZRCJIZDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-11-9-14-7-3-5-12(14)10-15(11)20(17,18)8-4-6-13(16)19-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate?
methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate has a molecular weight of 304.41 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate is sourced from PubChem (CID 78993753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).