methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

C15H22INO5 — CID 53238416

IUPACmethyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@@H](CI)O[C@@H]12
InChIInChI=1S/C15H22INO5/c1-14(2,3)12-17-11(18)9-5-8(6-16)22-10(9)15(17,7-21-12)13(19)20-4/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-,12+,15+/m0/s1
InChIKeyOJZBJMATPBWPJS-GYNNRVIJSA-N
MW423.25 g/mol
LogP1.35
Rot. Bonds2

About methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 53238416) has the molecular formula C15H22INO5 and a molecular weight of 423.25 g/mol. Its IUPAC name is methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID53238416
Molecular FormulaC15H22INO5
Molecular Weight423.25 g/mol
Exact Mass423.05
IUPAC Namemethyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@@H](CI)O[C@@H]12
InChIInChI=1S/C15H22INO5/c1-14(2,3)12-17-11(18)9-5-8(6-16)22-10(9)15(17,7-21-12)13(19)20-4/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-,12+,15+/m0/s1
InChIKeyOJZBJMATPBWPJS-GYNNRVIJSA-N
XLogP1.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 53238415
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017154
methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 46704165
methyl (1R,2S,6R,9R)-2,4,9-trimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872164
methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872191
(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
CID 58995119
(1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
CID 70312208
methyl (1R,2S,6R,9R)-9-(1-iodobutyl)-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 89130761
methyl (1S,2S,4S,6R,9S)-4-butoxy-9-iodo-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 89773368
methyl (1S,2S,6R)-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 159130448

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 53238416) is methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@@H](CI)O[C@@H]12.
What is the InChIKey of methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is OJZBJMATPBWPJS-GYNNRVIJSA-N. The full InChI is InChI=1S/C15H22INO5/c1-14(2,3)12-17-11(18)9-5-8(6-16)22-10(9)15(17,7-21-12)13(19)20-4/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-,12+,15+/m0/s1.
What are the key properties of methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 423.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 53238416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).