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

C18H22INO2 — CID 57357926

IUPAC(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3CC=CI)cc1
InChIInChI=1S/C18H22INO2/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)/t14-,15+,16+,17-/m0/s1
InChIKeyXVDZDVGZYIHARA-HZMVEIRTSA-N
MW411.28 g/mol
LogP3.96
Rot. Bonds4

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

(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 57357926) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID57357926
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Name(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3CC=CI)cc1
InChIInChI=1S/C18H22INO2/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)/t14-,15+,16+,17-/m0/s1
InChIKeyXVDZDVGZYIHARA-HZMVEIRTSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 57357926) is (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3CC=CI)cc1.
What is the InChIKey of (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is XVDZDVGZYIHARA-HZMVEIRTSA-N. The full InChI is InChI=1S/C18H22INO2/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)/t14-,15+,16+,17-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 411.28 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 57357926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).