2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid

C10H18N2O4S — CID 54947759

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C10H18N2O4S/c1-8(10(13)14)17(15,16)12-6-5-11-4-2-3-9(11)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyHNBFQQPEKDGBFJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.43
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid (PubChem CID 54947759) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid
PubChem CID54947759
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C10H18N2O4S/c1-8(10(13)14)17(15,16)12-6-5-11-4-2-3-9(11)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyHNBFQQPEKDGBFJ-UHFFFAOYSA-N
XLogP-0.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
CID 61454331
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
CID 60950372
2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 61458091
2-(azocan-1-ylsulfonyl)propanoic acid
CID 61454612
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
CID 79925459
(8aS)-N-[(1S)-1-cyclopropylethyl]-N-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 129461274
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
CID 82747844
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
2-(4-amino-3-ethylpiperidin-1-yl)sulfonylpropanoic acid
CID 81457674
2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid
CID 131219470

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid (CID 54947759) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid?
The InChIKey is HNBFQQPEKDGBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-8(10(13)14)17(15,16)12-6-5-11-4-2-3-9(11)7-12/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid is sourced from PubChem (CID 54947759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).