4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine

C11H18N4O3S — CID 128845773

IUPAC4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine
SMILESCc1onc(N)c1S(=O)(=O)N1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18N4O3S/c1-7-10(11(12)14-18-7)19(16,17)15-4-2-3-8-5-13-6-9(8)15/h8-9,13H,2-6H2,1H3,(H2,12,14)/t8-,9+/m0/s1
InChIKeyWAXYQGWOQMKPCA-DTWKUNHWSA-N
MW286.36 g/mol
LogP-0.06
Rot. Bonds2

About 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine

4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 128845773) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine
PubChem CID128845773
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine
SMILESCc1onc(N)c1S(=O)(=O)N1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18N4O3S/c1-7-10(11(12)14-18-7)19(16,17)15-4-2-3-8-5-13-6-9(8)15/h8-9,13H,2-6H2,1H3,(H2,12,14)/t8-,9+/m0/s1
InChIKeyWAXYQGWOQMKPCA-DTWKUNHWSA-N
XLogP-0.06
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine with MolForge

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
4-(2-ethylpiperidin-1-yl)sulfonyl-5-methyl-1,2-oxazol-3-amine
CID 56923137
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680710
1-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122070283
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103100547
1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680697
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597671
1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680791
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylsulfonyl)-2,6-dimethylmorpholine
CID 102680815
[3-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]imidazolidin-1-yl]-cyclopropylmethanone
CID 128851929
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94159158

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine?
The IUPAC name of 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine (CID 128845773) is 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine is Cc1onc(N)c1S(=O)(=O)N1CCC[C@H]2CNC[C@H]21.
What is the InChIKey of 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine?
The InChIKey is WAXYQGWOQMKPCA-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7-10(11(12)14-18-7)19(16,17)15-4-2-3-8-5-13-6-9(8)15/h8-9,13H,2-6H2,1H3,(H2,12,14)/t8-,9+/m0/s1.
What are the key properties of 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine?
4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 286.36 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 128845773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).