2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H17F3N2O3 — CID 102893346

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)C1NCC2CCCC21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)17-9(18)8-7-4-2-3-6(7)5-16-8/h6-8,16H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCJYHGCMDIKDPTO-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.90
Rot. Bonds3

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 102893346) 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-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID102893346
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)C1NCC2CCCC21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)17-9(18)8-7-4-2-3-6(7)5-16-8/h6-8,16H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCJYHGCMDIKDPTO-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
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,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-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,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-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170166015
(3S,3aS,6aR)-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170166712
2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 175933807
N-methyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891379
N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891753

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 102893346) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)C1NCC2CCCC21)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CJYHGCMDIKDPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)17-9(18)8-7-4-2-3-6(7)5-16-8/h6-8,16H,2-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 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-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 102893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).