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

C14H21NO5S — CID 102890557

IUPAC2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H21NO5S/c16-13(11-6-1-2-7-21(11,19)20)15-8-9-4-3-5-10(9)12(15)14(17)18/h9-12H,1-8H2,(H,17,18)
InChIKeyPNTOJQARIZGOGQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.67
Rot. Bonds2

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

2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890557) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890557
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H21NO5S/c16-13(11-6-1-2-7-21(11,19)20)15-8-9-4-3-5-10(9)12(15)14(17)18/h9-12H,1-8H2,(H,17,18)
InChIKeyPNTOJQARIZGOGQ-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 104520775
2-(cyclopentylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889818
2-[(3S)-piperidine-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895579
2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891590
2-(4-aminocyclopent-2-ene-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895598
2-(azocane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889873
(4R)-3-(1,1-dioxothiane-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104517522
2-[2-(cyclopentylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895534
1-(1,1-dioxothiane-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741917
(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468979
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890557) is 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is PNTOJQARIZGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c16-13(11-6-1-2-7-21(11,19)20)15-8-9-4-3-5-10(9)12(15)14(17)18/h9-12H,1-8H2,(H,17,18).
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiane-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).