2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H22INO2 — CID 174023095

IUPAC2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC=C(C)C1(/C=C/C)CC2C[C@H](CC(=O)O)C[C@@H]1N2I
InChIInChI=1S/C15H22INO2/c1-4-5-15(10(2)3)9-12-6-11(8-14(18)19)7-13(15)17(12)16/h4-5,11-13H,2,6-9H2,1,3H3,(H,18,19)/b5-4+/t11-,12?,13-,15?/m0/s1
InChIKeyCJZMXBKGPCEYAZ-GGUQHNPWSA-N
MW375.25 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 174023095) has the molecular formula C15H22INO2 and a molecular weight of 375.25 g/mol. Its IUPAC name is 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID174023095
Molecular FormulaC15H22INO2
Molecular Weight375.25 g/mol
Exact Mass375.07
IUPAC Name2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC=C(C)C1(/C=C/C)CC2C[C@H](CC(=O)O)C[C@@H]1N2I
InChIInChI=1S/C15H22INO2/c1-4-5-15(10(2)3)9-12-6-11(8-14(18)19)7-13(15)17(12)16/h4-5,11-13H,2,6-9H2,1,3H3,(H,18,19)/b5-4+/t11-,12?,13-,15?/m0/s1
InChIKeyCJZMXBKGPCEYAZ-GGUQHNPWSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 174023095) is 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is C=C(C)C1(/C=C/C)CC2C[C@H](CC(=O)O)C[C@@H]1N2I.
What is the InChIKey of 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is CJZMXBKGPCEYAZ-GGUQHNPWSA-N. The full InChI is InChI=1S/C15H22INO2/c1-4-5-15(10(2)3)9-12-6-11(8-14(18)19)7-13(15)17(12)16/h4-5,11-13H,2,6-9H2,1,3H3,(H,18,19)/b5-4+/t11-,12?,13-,15?/m0/s1.
What are the key properties of 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 375.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 174023095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).