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

C13H19F3N2O3 — CID 102890029

IUPAC2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-2-17(7-13(14,15)16)12(21)18-6-8-4-3-5-9(8)10(18)11(19)20/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyZVLKKKVBUUJIDI-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.18
Rot. Bonds3

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

2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890029) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890029
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-2-17(7-13(14,15)16)12(21)18-6-8-4-3-5-9(8)10(18)11(19)20/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyZVLKKKVBUUJIDI-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890029) is 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZVLKKKVBUUJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-2-17(7-13(14,15)16)12(21)18-6-8-4-3-5-9(8)10(18)11(19)20/h8-10H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).