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

C12H17F3N2O3 — CID 102895435

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(CN1CC2CCCC2C1C(=O)O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-9(18)5-17-4-7-2-1-3-8(7)10(17)11(19)20/h7-8,10H,1-6H2,(H,16,18)(H,19,20)
InChIKeyRIEWPZIDBYXIOM-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.85
Rot. Bonds4

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

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895435) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895435
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(CN1CC2CCCC2C1C(=O)O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-9(18)5-17-4-7-2-1-3-8(7)10(17)11(19)20/h7-8,10H,1-6H2,(H,16,18)(H,19,20)
InChIKeyRIEWPZIDBYXIOM-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

4,4-Difluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11229271
4-Fluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11816138
(3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 60015692
(3S,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 69785844
(3R,3aR,6R,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 69788108
(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 71010385
(3S)-2-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 163554512
(1S,2S,3S,6R,7R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466574
(3S,6aR)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 167521412
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 168182482
(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 168917488
ethyl (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 169193252

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895435) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(CN1CC2CCCC2C1C(=O)O)NCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is RIEWPZIDBYXIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-9(18)5-17-4-7-2-1-3-8(7)10(17)11(19)20/h7-8,10H,1-6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).