methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C16H19FINO2 — CID 169228068

IUPACmethyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(C)(c1ccc(F)cc1)C(I)C2
InChIInChI=1S/C16H19FINO2/c1-15(11-4-6-12(17)7-5-11)13(18)10-16(14(20)21-2)8-3-9-19(15)16/h4-7,13H,3,8-10H2,1-2H3
InChIKeyBHQZWPWTANTVIH-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.26
Rot. Bonds2

About methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 169228068) has the molecular formula C16H19FINO2 and a molecular weight of 403.24 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID169228068
Molecular FormulaC16H19FINO2
Molecular Weight403.24 g/mol
Exact Mass403.04
IUPAC Namemethyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(C)(c1ccc(F)cc1)C(I)C2
InChIInChI=1S/C16H19FINO2/c1-15(11-4-6-12(17)7-5-11)13(18)10-16(14(20)21-2)8-3-9-19(15)16/h4-7,13H,3,8-10H2,1-2H3
InChIKeyBHQZWPWTANTVIH-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 169228068) is methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is COC(=O)C12CCCN1C(C)(c1ccc(F)cc1)C(I)C2.
What is the InChIKey of methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is BHQZWPWTANTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FINO2/c1-15(11-4-6-12(17)7-5-11)13(18)10-16(14(20)21-2)8-3-9-19(15)16/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 403.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 169228068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).