chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C9H13ClN2O3 — CID 164660381

About chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 164660381) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• PubChem CID: 164660381
• Molecular Formula: C9H13ClN2O3
• Molecular Weight: 232.67 g/mol
• Exact Mass: 232.06
• IUPAC Name: chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• SMILES: O=C1NCC2C1CCCN2C(=O)OCCl
• InChI: InChI=1S/C9H13ClN2O3/c10-5-15-9(14)12-3-1-2-6-7(12)4-11-8(6)13/h6-7H,1-5H2,(H,11,13)
• InChIKey: HXZYQZVWHSIPOK-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.67
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The IUPAC name of chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 164660381) is chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

What is the SMILES notation for chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The canonical SMILES for chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is O=C1NCC2C1CCCN2C(=O)OCCl.

What is the InChIKey of chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

The InChIKey is HXZYQZVWHSIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c10-5-15-9(14)12-3-1-2-6-7(12)4-11-8(6)13/h6-7H,1-5H2,(H,11,13).

What are the key properties of chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?

chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 232.67 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 164660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).