2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid

C13H20N2O5S — CID 103343577

IUPAC2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid
SMILESO=C1NCC2C1CCCN2S(=O)(=O)C1CCCC1C(=O)O
InChIInChI=1S/C13H20N2O5S/c16-12-8-4-2-6-15(10(8)7-14-12)21(19,20)11-5-1-3-9(11)13(17)18/h8-11H,1-7H2,(H,14,16)(H,17,18)
InChIKeyKMALTBCCJIHOAL-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.22
Rot. Bonds3

About 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid

2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid (PubChem CID 103343577) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid
PubChem CID103343577
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid
SMILESO=C1NCC2C1CCCN2S(=O)(=O)C1CCCC1C(=O)O
InChIInChI=1S/C13H20N2O5S/c16-12-8-4-2-6-15(10(8)7-14-12)21(19,20)11-5-1-3-9(11)13(17)18/h8-11H,1-7H2,(H,14,16)(H,17,18)
InChIKeyKMALTBCCJIHOAL-UHFFFAOYSA-N
XLogP-0.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)cyclopentane-1-carboxylic acid
CID 103343131
2-(2-carbamoylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342291
2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]sulfonylcyclopentane-1-carboxylic acid
CID 103342466
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
CID 103196646
4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103197309
1-[(2-chloro-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195192
1-(2-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196156
2-(2,5-dimethylmorpholin-4-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342422
2-(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342838
2-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342623
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid (CID 103343577) is 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid is O=C1NCC2C1CCCN2S(=O)(=O)C1CCCC1C(=O)O.
What is the InChIKey of 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid?
The InChIKey is KMALTBCCJIHOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c16-12-8-4-2-6-15(10(8)7-14-12)21(19,20)11-5-1-3-9(11)13(17)18/h8-11H,1-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid?
2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103343577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).