8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C17H23BINO3S — CID 144852685

IUPAC8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCOB(I)SCC12CCCN1C(=O)C(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C17H23BINO3S/c1-22-15-6-4-13(5-7-15)10-14-11-17(12-24-18(19)23-2)8-3-9-20(17)16(14)21/h4-7,14H,3,8-12H2,1-2H3
InChIKeyLGDMTQZLBXZEPO-UHFFFAOYSA-N
MW459.16 g/mol
LogP3.42
Rot. Bonds7

About 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 144852685) has the molecular formula C17H23BINO3S and a molecular weight of 459.16 g/mol. Its IUPAC name is 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID144852685
Molecular FormulaC17H23BINO3S
Molecular Weight459.16 g/mol
Exact Mass459.05
IUPAC Name8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCOB(I)SCC12CCCN1C(=O)C(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C17H23BINO3S/c1-22-15-6-4-13(5-7-15)10-14-11-17(12-24-18(19)23-2)8-3-9-20(17)16(14)21/h4-7,14H,3,8-12H2,1-2H3
InChIKeyLGDMTQZLBXZEPO-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 144852685) is 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is COB(I)SCC12CCCN1C(=O)C(Cc1ccc(OC)cc1)C2.
What is the InChIKey of 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is LGDMTQZLBXZEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BINO3S/c1-22-15-6-4-13(5-7-15)10-14-11-17(12-24-18(19)23-2)8-3-9-20(17)16(14)21/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 459.16 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[iodo(methoxy)boranyl]sulfanylmethyl]-2-[(4-methoxyphenyl)methyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 144852685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).