methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H20INO2 — CID 72988978

IUPACmethyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(C=CI)cc1)N2
InChIInChI=1S/C17H20INO2/c1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18/h2-5,8-9,13-16,19H,6-7,10H2,1H3
InChIKeyGZWPHROGQGOESZ-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.49
Rot. Bonds3

About methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 72988978) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID72988978
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Namemethyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(C=CI)cc1)N2
InChIInChI=1S/C17H20INO2/c1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18/h2-5,8-9,13-16,19H,6-7,10H2,1H3
InChIKeyGZWPHROGQGOESZ-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 72988978) is methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(C=CI)cc1)N2.
What is the InChIKey of methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GZWPHROGQGOESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO2/c1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18/h2-5,8-9,13-16,19H,6-7,10H2,1H3.
What are the key properties of methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 397.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 72988978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).