methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate

C12H13NO5 — CID 156697134

IUPACmethyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(OC(=O)C=O)n2c1CCCC2
InChIInChI=1S/C12H13NO5/c1-17-12(16)8-6-10(18-11(15)7-14)13-5-3-2-4-9(8)13/h6-7H,2-5H2,1H3
InChIKeyKXVJMUICJADICC-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.72
Rot. Bonds3

About methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate

methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 156697134) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID156697134
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(OC(=O)C=O)n2c1CCCC2
InChIInChI=1S/C12H13NO5/c1-17-12(16)8-6-10(18-11(15)7-14)13-5-3-2-4-9(8)13/h6-7H,2-5H2,1H3
InChIKeyKXVJMUICJADICC-UHFFFAOYSA-N
XLogP0.72
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 122164337
methyl 6-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 10683917
methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 146108384
methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080218
methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 164801012
ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 145302341
methyl 6-(2,3-difluoro-4-methoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71734042
methyl 6-(2,3-dimethoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71733849
methyl 1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-4-carboxylate
CID 132585947
methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 34179084
methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 118139533
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 156697134) is methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1cc(OC(=O)C=O)n2c1CCCC2.
What is the InChIKey of methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is KXVJMUICJADICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-12(16)8-6-10(18-11(15)7-14)13-5-3-2-4-9(8)13/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 156697134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).