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

C15H20INO6 — CID 89130761

IUPACmethyl (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
SMILESCCCC(I)[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@@H]1CC(=O)O[C@@]12C
InChIInChI=1S/C15H20INO6/c1-4-5-9(16)12-17-11(19)8-6-10(18)23-14(8,2)15(17,7-22-12)13(20)21-3/h8-9,12H,4-7H2,1-3H3/t8-,9?,12+,14-,15-/m0/s1
InChIKeyKXGRCJLGWXSMAE-YZLPNFBWSA-N
MW437.23 g/mol
LogP1.02
Rot. Bonds4

About 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

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 (PubChem CID 89130761) has the molecular formula C15H20INO6 and a molecular weight of 437.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89130761
Molecular FormulaC15H20INO6
Molecular Weight437.23 g/mol
Exact Mass437.03
IUPAC Namemethyl (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
SMILESCCCC(I)[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@@H]1CC(=O)O[C@@]12C
InChIInChI=1S/C15H20INO6/c1-4-5-9(16)12-17-11(19)8-6-10(18)23-14(8,2)15(17,7-22-12)13(20)21-3/h8-9,12H,4-7H2,1-3H3/t8-,9?,12+,14-,15-/m0/s1
InChIKeyKXGRCJLGWXSMAE-YZLPNFBWSA-N
XLogP1.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(I)[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@@H]1CC(=O)O[C@@]12C.
What is the InChIKey of 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?
The InChIKey is KXGRCJLGWXSMAE-YZLPNFBWSA-N. The full InChI is InChI=1S/C15H20INO6/c1-4-5-9(16)12-17-11(19)8-6-10(18)23-14(8,2)15(17,7-22-12)13(20)21-3/h8-9,12H,4-7H2,1-3H3/t8-,9?,12+,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89130761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).