methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate

C11H20N2O4S — CID 102680932

IUPACmethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C11H20N2O4S/c1-8(11(14)17-2)18(15,16)13-6-9-4-3-5-12-10(9)7-13/h8-10,12H,3-7H2,1-2H3
InChIKeyWCKWQFANRMKYJK-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.44
Rot. Bonds3

About methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate

methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate (PubChem CID 102680932) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
PubChem CID102680932
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C11H20N2O4S/c1-8(11(14)17-2)18(15,16)13-6-9-4-3-5-12-10(9)7-13/h8-10,12H,3-7H2,1-2H3
InChIKeyWCKWQFANRMKYJK-UHFFFAOYSA-N
XLogP-0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate with MolForge

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Related Compounds

methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
CID 102681077
(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173
methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
CID 63873879
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-methoxypropan-1-one
CID 102680279
methyl 2-(3-aminopiperidin-1-yl)sulfonylpropanoate
CID 61459472
methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 103976029
methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
CID 79031111
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
(3R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120444
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropylpropanamide
CID 102683108
propan-2-yl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464671
methyl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464672

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate?
The IUPAC name of methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate (CID 102680932) is methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate?
The canonical SMILES for methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate is COC(=O)C(C)S(=O)(=O)N1CC2CCCNC2C1.
What is the InChIKey of methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate?
The InChIKey is WCKWQFANRMKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(11(14)17-2)18(15,16)13-6-9-4-3-5-12-10(9)7-13/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate?
methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate is sourced from PubChem (CID 102680932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).