5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

C14H20N2O2 — CID 123822048

IUPAC5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESN#CC1(C2CCCC2)CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C14H20N2O2/c15-9-14(12-3-1-2-4-12)5-10-7-16(13(17)18)8-11(10)6-14/h10-12H,1-8H2,(H,17,18)
InChIKeyQOCFGIRWBKQWSR-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.71
Rot. Bonds1

About 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 123822048) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID123822048
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESN#CC1(C2CCCC2)CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C14H20N2O2/c15-9-14(12-3-1-2-4-12)5-10-7-16(13(17)18)8-11(10)6-14/h10-12H,1-8H2,(H,17,18)
InChIKeyQOCFGIRWBKQWSR-UHFFFAOYSA-N
XLogP2.71
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (CID 123822048) is 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is N#CC1(C2CCCC2)CC2CN(C(=O)O)CC2C1.
What is the InChIKey of 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is QOCFGIRWBKQWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-9-14(12-3-1-2-4-12)5-10-7-16(13(17)18)8-11(10)6-14/h10-12H,1-8H2,(H,17,18).
What are the key properties of 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 123822048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).