methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate

C12H17NO3 — CID 11148788

IUPACmethyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1\CC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-16-12(15)6-5-9-8-11(14)13-7-3-2-4-10(9)13/h5,10H,2-4,6-8H2,1H3/b9-5+/t10-/m0/s1
InChIKeyHUMLUJKJKAOZTC-CYNRKNSPSA-N
MW223.27 g/mol
LogP1.26
Rot. Bonds2

About methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate

methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate (PubChem CID 11148788) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate
PubChem CID11148788
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1\CC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C12H17NO3/c1-16-12(15)6-5-9-8-11(14)13-7-3-2-4-10(9)13/h5,10H,2-4,6-8H2,1H3/b9-5+/t10-/m0/s1
InChIKeyHUMLUJKJKAOZTC-CYNRKNSPSA-N
XLogP1.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate?
The IUPAC name of methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate (CID 11148788) is methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate.
What is the SMILES notation for methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate?
The canonical SMILES for methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate is COC(=O)C/C=C1\CC(=O)N2CCCC[C@@H]12.
What is the InChIKey of methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate?
The InChIKey is HUMLUJKJKAOZTC-CYNRKNSPSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-12(15)6-5-9-8-11(14)13-7-3-2-4-10(9)13/h5,10H,2-4,6-8H2,1H3/b9-5+/t10-/m0/s1.
What are the key properties of methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate?
methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate is sourced from PubChem (CID 11148788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).