methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H20INO5 — CID 71452684

IUPACmethyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO5/c1-19-10-4-6-12(19)15(17(22)23-2)14(8-10)24-16(21)11-5-3-9(18)7-13(11)20/h3,5,7,10,12,14-15,20H,4,6,8H2,1-2H3/t10-,12-,14+,15-/m1/s1
InChIKeyQYYWMLHRGDGTBW-WAZAZEMKSA-N
MW445.25 g/mol
LogP2.18
Rot. Bonds3

About methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71452684) has the molecular formula C17H20INO5 and a molecular weight of 445.25 g/mol. Its IUPAC name is methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71452684
Molecular FormulaC17H20INO5
Molecular Weight445.25 g/mol
Exact Mass445.04
IUPAC Namemethyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO5/c1-19-10-4-6-12(19)15(17(22)23-2)14(8-10)24-16(21)11-5-3-9(18)7-13(11)20/h3,5,7,10,12,14-15,20H,4,6,8H2,1-2H3/t10-,12-,14+,15-/m1/s1
InChIKeyQYYWMLHRGDGTBW-WAZAZEMKSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71452684) is methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QYYWMLHRGDGTBW-WAZAZEMKSA-N. The full InChI is InChI=1S/C17H20INO5/c1-19-10-4-6-12(19)15(17(22)23-2)14(8-10)24-16(21)11-5-3-9(18)7-13(11)20/h3,5,7,10,12,14-15,20H,4,6,8H2,1-2H3/t10-,12-,14+,15-/m1/s1.
What are the key properties of methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 445.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5R)-3-(2-hydroxy-4-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71452684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).