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

C12H18F2N2O3 — CID 102890860

IUPAC2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN(CC(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H18F2N2O3/c1-15(6-9(13)14)12(19)16-5-7-3-2-4-8(7)10(16)11(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyBAHZEQDEGRDFQE-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.49
Rot. Bonds3

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

2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890860) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890860
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN(CC(F)F)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H18F2N2O3/c1-15(6-9(13)14)12(19)16-5-7-3-2-4-8(7)10(16)11(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyBAHZEQDEGRDFQE-UHFFFAOYSA-N
XLogP1.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890860) is 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CN(CC(F)F)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is BAHZEQDEGRDFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-15(6-9(13)14)12(19)16-5-7-3-2-4-8(7)10(16)11(17)18/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).