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

C13H18N2O3 — CID 102895382

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

2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895382) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 102895382
• Molecular Formula: C13H18N2O3
• Molecular Weight: 250.30 g/mol
• Exact Mass: 250.13
• IUPAC Name: 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: C#CCNC(=O)CN1CC2CCCC2C1C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-2-6-14-11(16)8-15-7-9-4-3-5-10(9)12(15)13(17)18/h1,9-10,12H,3-8H2,(H,14,16)(H,17,18)
• InChIKey: VBBAIBAXXZEDNT-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.30
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895382) is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is C#CCNC(=O)CN1CC2CCCC2C1C(=O)O.

What is the InChIKey of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is VBBAIBAXXZEDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-6-14-11(16)8-15-7-9-4-3-5-10(9)12(15)13(17)18/h1,9-10,12H,3-8H2,(H,14,16)(H,17,18).

What are the key properties of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).