(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride

C18H23ClINO2 — CID 169444575

IUPAC(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
SMILESCc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)O)N3C/C=C/I)cc1.Cl
InChIInChI=1S/C18H22INO2.ClH/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(17(15)18(21)22)20(14)10-2-9-19;/h2-6,9,14-17H,7-8,10-11H2,1H3,(H,21,22);1H/b9-2+;/t14-,15-,16+,17+;/m0./s1
InChIKeyDEOMPMYBJMSAFD-PUFBUJNNSA-N
MW447.74 g/mol
LogP4.39
Rot. Bonds4

About (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride

(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride (PubChem CID 169444575) has the molecular formula C18H23ClINO2 and a molecular weight of 447.74 g/mol. Its IUPAC name is (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
PubChem CID169444575
Molecular FormulaC18H23ClINO2
Molecular Weight447.74 g/mol
Exact Mass447.05
IUPAC Name(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
SMILESCc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)O)N3C/C=C/I)cc1.Cl
InChIInChI=1S/C18H22INO2.ClH/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(17(15)18(21)22)20(14)10-2-9-19;/h2-6,9,14-17H,7-8,10-11H2,1H3,(H,21,22);1H/b9-2+;/t14-,15-,16+,17+;/m0./s1
InChIKeyDEOMPMYBJMSAFD-PUFBUJNNSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.74
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride 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

(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 57357926
methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10347132
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 133065450
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
CID 101167095
fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 90903155
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10366153
methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18656995
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride (CID 169444575) is (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride is Cc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)O)N3C/C=C/I)cc1.Cl.
What is the InChIKey of (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The InChIKey is DEOMPMYBJMSAFD-PUFBUJNNSA-N. The full InChI is InChI=1S/C18H22INO2.ClH/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(17(15)18(21)22)20(14)10-2-9-19;/h2-6,9,14-17H,7-8,10-11H2,1H3,(H,21,22);1H/b9-2+;/t14-,15-,16+,17+;/m0./s1.
What are the key properties of (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride has a molecular weight of 447.74 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 169444575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).