(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C10H14F3NO2 — CID 120680898

IUPAC(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CC(F)(F)F)C2
InChIInChI=1S/C10H14F3NO2/c11-10(12,13)6-14-4-7-2-1-3-9(7,5-14)8(15)16/h7H,1-6H2,(H,15,16)/t7-,9+/m0/s1
InChIKeyQEGGSAUAGLPYRK-IONNQARKSA-N
MW237.22 g/mol
LogP1.74
Rot. Bonds2

About (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680898) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680898
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CC(F)(F)F)C2
InChIInChI=1S/C10H14F3NO2/c11-10(12,13)6-14-4-7-2-1-3-9(7,5-14)8(15)16/h7H,1-6H2,(H,15,16)/t7-,9+/m0/s1
InChIKeyQEGGSAUAGLPYRK-IONNQARKSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680898) is (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(CC(F)(F)F)C2.
What is the InChIKey of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QEGGSAUAGLPYRK-IONNQARKSA-N. The full InChI is InChI=1S/C10H14F3NO2/c11-10(12,13)6-14-4-7-2-1-3-9(7,5-14)8(15)16/h7H,1-6H2,(H,15,16)/t7-,9+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).