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

C12H17F3N2O3 — CID 102895572

IUPAC2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-4-9(18)17-5-7-2-1-3-8(7)10(17)11(19)20/h7-8,10,16H,1-6H2,(H,19,20)
InChIKeyKYONRYQQDZBYOK-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.85
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895572) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895572
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-4-9(18)17-5-7-2-1-3-8(7)10(17)11(19)20/h7-8,10,16H,1-6H2,(H,19,20)
InChIKeyKYONRYQQDZBYOK-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

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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,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466307
(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466319
(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
(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466596
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895572) is 2-[2-(2,2,2-trifluoroethylamino)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-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)CNCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KYONRYQQDZBYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)6-16-4-9(18)17-5-7-2-1-3-8(7)10(17)11(19)20/h7-8,10,16H,1-6H2,(H,19,20).
What are the key properties of 2-[2-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).