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

C12H18N2O4S — CID 113399341

IUPAC3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)N1CC2CCC(O)C2C1
InChIInChI=1S/C12H18N2O4S/c15-10-2-1-7-3-13(4-8(7)10)12(18)14-6-19-5-9(14)11(16)17/h7-10,15H,1-6H2,(H,16,17)
InChIKeySOAYKZWOUWXXKH-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.27
Rot. Bonds1

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

3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 113399341) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID113399341
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)N1CC2CCC(O)C2C1
InChIInChI=1S/C12H18N2O4S/c15-10-2-1-7-3-13(4-8(7)10)12(18)14-6-19-5-9(14)11(16)17/h7-10,15H,1-6H2,(H,16,17)
InChIKeySOAYKZWOUWXXKH-UHFFFAOYSA-N
XLogP0.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 113399341) is 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)N1CC2CCC(O)C2C1.
What is the InChIKey of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SOAYKZWOUWXXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-10-2-1-7-3-13(4-8(7)10)12(18)14-6-19-5-9(14)11(16)17/h7-10,15H,1-6H2,(H,16,17).
What are the key properties of 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 113399341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).