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

C13H20N2O5 — CID 102889942

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

2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889942) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 102889942
• Molecular Formula: C13H20N2O5
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.14
• IUPAC Name: 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: CCOC(=O)CNC(=O)N1CC2CCCC2C1C(=O)O
• InChI: InChI=1S/C13H20N2O5/c1-2-20-10(16)6-14-13(19)15-7-8-4-3-5-9(8)11(15)12(17)18/h8-9,11H,2-7H2,1H3,(H,14,19)(H,17,18)
• InChIKey: MYMLBHDBEBJIOV-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.31
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889942) is 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCOC(=O)CNC(=O)N1CC2CCCC2C1C(=O)O.

What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is MYMLBHDBEBJIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-2-20-10(16)6-14-13(19)15-7-8-4-3-5-9(8)11(15)12(17)18/h8-9,11H,2-7H2,1H3,(H,14,19)(H,17,18).

What are the key properties of 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).