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

C12H16F3NO4 — CID 103206270

IUPAC2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)6-20-5-9(17)16-4-7-2-1-3-8(7)10(16)11(18)19/h7-8,10H,1-6H2,(H,18,19)
InChIKeyMFXIPRUNNNACLY-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.28
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 103206270) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID103206270
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)6-20-5-9(17)16-4-7-2-1-3-8(7)10(16)11(18)19/h7-8,10H,1-6H2,(H,18,19)
InChIKeyMFXIPRUNNNACLY-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 103206270) is 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)COCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is MFXIPRUNNNACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)6-20-5-9(17)16-4-7-2-1-3-8(7)10(16)11(18)19/h7-8,10H,1-6H2,(H,18,19).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 103206270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).