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

C10H18N2O4S — CID 102681077

IUPACmethyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H18N2O4S/c1-16-10(13)7-17(14,15)12-5-8-3-2-4-11-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyRGINDOQBTAGKMK-DTWKUNHWSA-N
MW262.33 g/mol
LogP-0.83
Rot. Bonds3

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

methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate (PubChem CID 102681077) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
PubChem CID102681077
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H18N2O4S/c1-16-10(13)7-17(14,15)12-5-8-3-2-4-11-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyRGINDOQBTAGKMK-DTWKUNHWSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylacetate
CID 63259471
methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
CID 102680932
methyl 2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylacetate
CID 62274926
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
methyl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464672
methyl 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylacetate
CID 66291556
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
CID 102681216
methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
CID 102682053
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-methoxypropan-1-one
CID 102680279
(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173
(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681105
methyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
CID 62370432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate (CID 102681077) is methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate?
The InChIKey is RGINDOQBTAGKMK-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-16-10(13)7-17(14,15)12-5-8-3-2-4-11-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate?
methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate has a molecular weight of 262.33 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate is sourced from PubChem (CID 102681077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).