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

C14H20N2O3 — CID 102895718

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

2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895718) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 102895718
• Molecular Formula: C14H20N2O3
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.15
• IUPAC Name: 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: CC(C(=O)N1CC2CCCC2C1C(=O)O)=C1CNC1
• InChI: InChI=1S/C14H20N2O3/c1-8(10-5-15-6-10)13(17)16-7-9-3-2-4-11(9)12(16)14(18)19/h9,11-12,15H,2-7H2,1H3,(H,18,19)
• InChIKey: GJTJYZBWELOEFC-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.32
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895718) is 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C(=O)N1CC2CCCC2C1C(=O)O)=C1CNC1.

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

The InChIKey is GJTJYZBWELOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(10-5-15-6-10)13(17)16-7-9-3-2-4-11(9)12(16)14(18)19/h9,11-12,15H,2-7H2,1H3,(H,18,19).

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

2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(azetidin-3-ylidene)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).