8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine

C12H20INO — CID 164922634

IUPAC8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine
SMILESC=C1CN2CCCCC2(CO[C@@H](C)I)C1
InChIInChI=1S/C12H20INO/c1-10-7-12(9-15-11(2)13)5-3-4-6-14(12)8-10/h11H,1,3-9H2,2H3/t11-,12?/m0/s1
InChIKeyVBCBKGJQPNWZMP-PXYINDEMSA-N
MW321.20 g/mol
LogP2.97
Rot. Bonds3

About 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine

8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine (PubChem CID 164922634) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine.

Molecular Properties

Compound Name8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine
PubChem CID164922634
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine
SMILESC=C1CN2CCCCC2(CO[C@@H](C)I)C1
InChIInChI=1S/C12H20INO/c1-10-7-12(9-15-11(2)13)5-3-4-6-14(12)8-10/h11H,1,3-9H2,2H3/t11-,12?/m0/s1
InChIKeyVBCBKGJQPNWZMP-PXYINDEMSA-N
XLogP2.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(fluoromethylidene)-8a-[(2-methylpropan-2-yl)oxymethyl]-1,3,5,6,7,8-hexahydroindolizine
CID 176610784
6-Methylidene-8a-(propan-2-yloxymethyl)-1,2,3,5,7,8-hexahydroindolizine
CID 164922044
2-Methylidene-8a-(propan-2-yloxymethyl)-1,3,5,6,7,8-hexahydroindolizine
CID 164922132
8a-[[(1S)-1-iodoethoxy]methyl]-6-methylidene-1,2,3,5,7,8-hexahydroindolizine
CID 164922775
(8aS)-8a-(methoxymethyl)-7-methylidene-3,4,6,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 172354926
2-Methylidene-8a-[(2-methylpropan-2-yl)oxymethyl]-1,3,5,6,7,8-hexahydroindolizine
CID 176610744

Frequently Asked Questions

What is the IUPAC name of 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine?
The IUPAC name of 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine (CID 164922634) is 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine.
What is the SMILES notation for 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine?
The canonical SMILES for 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine is C=C1CN2CCCCC2(CO[C@@H](C)I)C1.
What is the InChIKey of 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine?
The InChIKey is VBCBKGJQPNWZMP-PXYINDEMSA-N. The full InChI is InChI=1S/C12H20INO/c1-10-7-12(9-15-11(2)13)5-3-4-6-14(12)8-10/h11H,1,3-9H2,2H3/t11-,12?/m0/s1.
What are the key properties of 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine?
8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine has a molecular weight of 321.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-[[(1R)-1-iodoethoxy]methyl]-2-methylidene-1,3,5,6,7,8-hexahydroindolizine is sourced from PubChem (CID 164922634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).