2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C12H19NO4S — CID 102895452

IUPAC2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c14-12(15)11-10-3-1-2-8(10)6-13(11)9-4-5-18(16,17)7-9/h8-11H,1-7H2,(H,14,15)
InChIKeyGABGEDWWZUCKKX-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.36
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895452) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895452
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c14-12(15)11-10-3-1-2-8(10)6-13(11)9-4-5-18(16,17)7-9/h8-11H,1-7H2,(H,14,15)
InChIKeyGABGEDWWZUCKKX-UHFFFAOYSA-N
XLogP0.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylcyclobutyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103565256
2-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895949
3-cyclobutyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 105439475
2-(2-propan-2-yloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895763
2-(2,3-dimethylcyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895767
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
1-(1,1-dioxothiolan-3-yl)piperidine-3-carboxylic acid
CID 16637312
2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890557
2-but-2-ynyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895123
1-(1,1-dioxothiolan-3-yl)-4-methylpiperidine-2-carboxylic acid
CID 114426723
2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891590
3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
CID 117028648

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895452) is 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is GABGEDWWZUCKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c14-12(15)11-10-3-1-2-8(10)6-13(11)9-4-5-18(16,17)7-9/h8-11H,1-7H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).