methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H18INO2 — CID 14930271

IUPACmethyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC1c1ccc(I)cc1)N2
InChIInChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11?,12?,13?,14-/m0/s1
InChIKeyIBOZZWGMZPMXBO-XOZUOACSSA-N
MW371.22 g/mol
LogP2.69
Rot. Bonds2

About methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14930271) has the molecular formula C15H18INO2 and a molecular weight of 371.22 g/mol. Its IUPAC name is methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14930271
Molecular FormulaC15H18INO2
Molecular Weight371.22 g/mol
Exact Mass371.04
IUPAC Namemethyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC1c1ccc(I)cc1)N2
InChIInChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11?,12?,13?,14-/m0/s1
InChIKeyIBOZZWGMZPMXBO-XOZUOACSSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 72988978
methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469187
methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10565083
methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469188
methyl 3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21339693
methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10613291
methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)
CID 21339675
methyl 3-(3,5-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896856
methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90980899
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11338514

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 14930271) is methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC1c1ccc(I)cc1)N2.
What is the InChIKey of methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IBOZZWGMZPMXBO-XOZUOACSSA-N. The full InChI is InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11?,12?,13?,14-/m0/s1.
What are the key properties of methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 371.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14930271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).