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

C16H19Cl2NO2 — CID 102895972

IUPAC2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H19Cl2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21)
InChIKeyHDXSYGKBPQMQQB-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.24
Rot. Bonds3

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

2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895972) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895972
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H19Cl2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21)
InChIKeyHDXSYGKBPQMQQB-UHFFFAOYSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895972) is 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(c1ccc(Cl)cc1Cl)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is HDXSYGKBPQMQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 328.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).