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

C13H23N3O4S — CID 60950372

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCN3CCCC3C2)C1
InChIInChI=1S/C13H23N3O4S/c17-13(18)11-3-1-6-15(9-11)21(19,20)16-8-7-14-5-2-4-12(14)10-16/h11-12H,1-10H2,(H,17,18)
InChIKeyVSIZAEHHXIBITC-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.19
Rot. Bonds3

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 60950372) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
PubChem CID60950372
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCN3CCCC3C2)C1
InChIInChI=1S/C13H23N3O4S/c17-13(18)11-3-1-6-15(9-11)21(19,20)16-8-7-14-5-2-4-12(14)10-16/h11-12H,1-10H2,(H,17,18)
InChIKeyVSIZAEHHXIBITC-UHFFFAOYSA-N
XLogP-0.19
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)piperidine-3-carboxylic acid
CID 66392901
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329
1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 61419208
1-[4-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 60858591
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
1-(3-carbamoylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 60857580
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 114797288
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
CID 63155393

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid (CID 60950372) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)N2CCN3CCCC3C2)C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is VSIZAEHHXIBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c17-13(18)11-3-1-6-15(9-11)21(19,20)16-8-7-14-5-2-4-12(14)10-16/h11-12H,1-10H2,(H,17,18).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 60950372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).