2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H17F3N2O3 — CID 102893318

IUPAC2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1NCC2CCCC21
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-17(5-9(18)19)11(20)10-8-3-1-2-7(8)4-16-10/h7-8,10,16H,1-6H2,(H,18,19)
InChIKeyCXFSRPNDXOLISH-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.85
Rot. Bonds4

About 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 102893318) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID102893318
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1NCC2CCCC21
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)6-17(5-9(18)19)11(20)10-8-3-1-2-7(8)4-16-10/h7-8,10,16H,1-6H2,(H,18,19)
InChIKeyCXFSRPNDXOLISH-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

(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
(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
(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169193671
(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194055
(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194164
(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194191
(3S,3aS,6aR)-2-[(2S,3R)-2-amino-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169716187
(3S,3aS,6aR)-2-[2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169730944
(3S,3aS,6aR)-2-[(2S)-2-amino-3-ethylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169732437
(3S,3aS,6aR)-2-[(2S)-2-amino-2-cyclobutylacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169733438

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 102893318) is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1NCC2CCCC21.
What is the InChIKey of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CXFSRPNDXOLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)6-17(5-9(18)19)11(20)10-8-3-1-2-7(8)4-16-10/h7-8,10,16H,1-6H2,(H,18,19).
What are the key properties of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic 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-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 102893318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).