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

C17H20INO4 — CID 14651441

IUPACmethyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2I)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO4/c1-19-10-7-8-13(19)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-12(11)18/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14-,15+/m0/s1
InChIKeyAWVUKTXSKOZAJP-OADPDTJPSA-N
MW429.25 g/mol
LogP2.47
Rot. Bonds3

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

methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14651441) has the molecular formula C17H20INO4 and a molecular weight of 429.25 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14651441
Molecular FormulaC17H20INO4
Molecular Weight429.25 g/mol
Exact Mass429.04
IUPAC Namemethyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2I)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO4/c1-19-10-7-8-13(19)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-12(11)18/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14-,15+/m0/s1
InChIKeyAWVUKTXSKOZAJP-OADPDTJPSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 14651441) is methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2I)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is AWVUKTXSKOZAJP-OADPDTJPSA-N. The full InChI is InChI=1S/C17H20INO4/c1-19-10-7-8-13(19)15(17(21)22-2)14(9-10)23-16(20)11-5-3-4-6-12(11)18/h3-6,10,13-15H,7-9H2,1-2H3/t10-,13+,14-,15+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 429.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14651441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).