[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate

C9H13NO3 — CID 130360675

IUPAC[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
SMILESO=CO[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C9H13NO3/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1
InChIKeyBALACVMRXUZEIA-YUMQZZPRSA-N
MW183.21 g/mol
LogP0.31
Rot. Bonds2

About [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate

[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate (PubChem CID 130360675) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate.

Molecular Properties

Compound Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
PubChem CID130360675
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
SMILESO=CO[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C9H13NO3/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1
InChIKeyBALACVMRXUZEIA-YUMQZZPRSA-N
XLogP0.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate (CID 130360675) is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate.
What is the SMILES notation for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The canonical SMILES for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate is O=CO[C@H]1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The InChIKey is BALACVMRXUZEIA-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO3/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1.
What are the key properties of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate has a molecular weight of 183.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate is sourced from PubChem (CID 130360675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).