(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C14H22I2N2O2 — CID 146813826

IUPAC(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCCC1(OC(=O)C(I)C23NI2N3)C2CCC1(C)C2(C)C
InChIInChI=1S/C14H22I2N2O2/c1-5-13(8-6-7-12(13,4)11(8,2)3)20-10(19)9(15)14-16(17-14)18-14/h8-9,17-18H,5-7H2,1-4H3
InChIKeySARLMCKQGBUYDS-UHFFFAOYSA-N
MW504.15 g/mol
LogP3.13
Rot. Bonds4

About (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 146813826) has the molecular formula C14H22I2N2O2 and a molecular weight of 504.15 g/mol. Its IUPAC name is (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Name(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID146813826
Molecular FormulaC14H22I2N2O2
Molecular Weight504.15 g/mol
Exact Mass503.98
IUPAC Name(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCCC1(OC(=O)C(I)C23NI2N3)C2CCC1(C)C2(C)C
InChIInChI=1S/C14H22I2N2O2/c1-5-13(8-6-7-12(13,4)11(8,2)3)20-10(19)9(15)14-16(17-14)18-14/h8-9,17-18H,5-7H2,1-4H3
InChIKeySARLMCKQGBUYDS-UHFFFAOYSA-N
XLogP3.13
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.15
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate with MolForge

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Related Compounds

(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 152945948
(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 154469725
[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 162562646
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 154559870
(1-methylcyclopentyl) 2-[2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetyl]oxy-6-methyl-4-oxo-3-oxabicyclo[3.2.1]octane-8-carboxylate
CID 147906300
(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol
CID 174872604
(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 147933428
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethoxymethyl 2-(dimethyl-λ3-iodanyl)-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 163787958
cis-ethyl (1S,6R)-6-ethyl-2,2-dimethylcyclohexane-1-carboxylate
CID 54441398
2-ethyl-1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane
CID 21014915

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 146813826) is (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is CCC1(OC(=O)C(I)C23NI2N3)C2CCC1(C)C2(C)C.
What is the InChIKey of (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is SARLMCKQGBUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22I2N2O2/c1-5-13(8-6-7-12(13,4)11(8,2)3)20-10(19)9(15)14-16(17-14)18-14/h8-9,17-18H,5-7H2,1-4H3.
What are the key properties of (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
(5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 504.15 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 146813826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).