methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22INO2 — CID 11338514

IUPACmethyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)C[C@@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIInChI=1S/C17H22INO2/c1-10-8-13-9-14(11-4-6-12(18)7-5-11)15(17(20)21-3)16(10)19(13)2/h4-7,10,13-16H,8-9H2,1-3H3/t10-,13+,14-,15+,16-/m1/s1
InChIKeyUXFFAYZLHBWLCG-NFWSPEMXSA-N
MW399.27 g/mol
LogP3.28
Rot. Bonds2

About methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11338514) has the molecular formula C17H22INO2 and a molecular weight of 399.27 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11338514
Molecular FormulaC17H22INO2
Molecular Weight399.27 g/mol
Exact Mass399.07
IUPAC Namemethyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)C[C@@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIInChI=1S/C17H22INO2/c1-10-8-13-9-14(11-4-6-12(18)7-5-11)15(17(20)21-3)16(10)19(13)2/h4-7,10,13-16H,8-9H2,1-3H3/t10-,13+,14-,15+,16-/m1/s1
InChIKeyUXFFAYZLHBWLCG-NFWSPEMXSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11338514) is methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2[C@H](C)C[C@@H](C[C@@H]1c1ccc(I)cc1)N2C.
What is the InChIKey of methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UXFFAYZLHBWLCG-NFWSPEMXSA-N. The full InChI is InChI=1S/C17H22INO2/c1-10-8-13-9-14(11-4-6-12(18)7-5-11)15(17(20)21-3)16(10)19(13)2/h4-7,10,13-16H,8-9H2,1-3H3/t10-,13+,14-,15+,16-/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R,7R)-3-(4-iodophenyl)-7,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11338514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).