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

C12H17F3N2O3 — CID 102889945

IUPAC2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-16(6-12(13,14)15)11(20)17-5-7-3-2-4-8(7)9(17)10(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyVYCZWUSJTHNRDA-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.79
Rot. Bonds2

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

2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889945) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102889945
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-16(6-12(13,14)15)11(20)17-5-7-3-2-4-8(7)9(17)10(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyVYCZWUSJTHNRDA-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889945) is 2-[methyl(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-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CN(CC(F)(F)F)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is VYCZWUSJTHNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-16(6-12(13,14)15)11(20)17-5-7-3-2-4-8(7)9(17)10(18)19/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-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 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).