(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C12H20I2N2O3 — CID 154469725

IUPAC(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCC1(COCOC(=O)C(I)C23NI2N3)CCCCC1
InChIInChI=1S/C12H20I2N2O3/c1-11(5-3-2-4-6-11)7-18-8-19-10(17)9(13)12-14(15-12)16-12/h9,15-16H,2-8H2,1H3
InChIKeyAWTKXBDHMOVTTL-UHFFFAOYSA-N
MW494.11 g/mol
LogP2.47
Rot. Bonds6

About (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 154469725) has the molecular formula C12H20I2N2O3 and a molecular weight of 494.11 g/mol. Its IUPAC name is (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Name(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID154469725
Molecular FormulaC12H20I2N2O3
Molecular Weight494.11 g/mol
Exact Mass493.96
IUPAC Name(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESCC1(COCOC(=O)C(I)C23NI2N3)CCCCC1
InChIInChI=1S/C12H20I2N2O3/c1-11(5-3-2-4-6-11)7-18-8-19-10(17)9(13)12-14(15-12)16-12/h9,15-16H,2-8H2,1H3
InChIKeyAWTKXBDHMOVTTL-UHFFFAOYSA-N
XLogP2.47
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(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
(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
2-(1-methylcyclohexyl)acetohydrazide
CID 131019912
(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 152945948
1-(cyclohexylmethoxymethyl)-1-methylcyclohexane
CID 135133605
2-(1-methylcyclohexyl)ethyl acetate
CID 70251628
methyl (2S)-2-amino-3-(1-methylcyclopentyl)propanoate
CID 58564877
1-iodo-4-[(1-methylcyclopentyl)methoxy]benzene
CID 130578092
1,1-diethyl-3-[(1-methylcyclopentyl)methyl]urea
CID 115618855
ethane;4-(ethoxymethyl)-4-methylazepane
CID 142994116
1-(hydroperoxymethyl)-1-methylcyclobutane
CID 59956938
propan-2-yl N-[(1-methylcyclopentyl)methyl]carbamate
CID 116656090

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 154469725) is (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is CC1(COCOC(=O)C(I)C23NI2N3)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is AWTKXBDHMOVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20I2N2O3/c1-11(5-3-2-4-6-11)7-18-8-19-10(17)9(13)12-14(15-12)16-12/h9,15-16H,2-8H2,1H3.
What are the key properties of (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
(1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 494.11 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)methoxymethyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 154469725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).