tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine

C19H31IN2O4 — CID 70352199

IUPACtert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine
SMILESCC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C.Cc1cc(I)cc(C)n1
InChIInChI=1S/C12H23NO4.C7H8IN/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6;1-5-3-7(8)4-6(2)9-5/h13H,7-8H2,1-6H3;3-4H,1-2H3
InChIKeyPPZWBNVREOHFLJ-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine

tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine (PubChem CID 70352199) has the molecular formula C19H31IN2O4 and a molecular weight of 478.37 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine
PubChem CID70352199
Molecular FormulaC19H31IN2O4
Molecular Weight478.37 g/mol
Exact Mass478.13
IUPAC Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine
SMILESCC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C.Cc1cc(I)cc(C)n1
InChIInChI=1S/C12H23NO4.C7H8IN/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6;1-5-3-7(8)4-6(2)9-5/h13H,7-8H2,1-6H3;3-4H,1-2H3
InChIKeyPPZWBNVREOHFLJ-UHFFFAOYSA-N
XLogP3.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine?
The IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine (CID 70352199) is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine.
What is the SMILES notation for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine?
The canonical SMILES for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine is CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C.Cc1cc(I)cc(C)n1.
What is the InChIKey of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine?
The InChIKey is PPZWBNVREOHFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.C7H8IN/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6;1-5-3-7(8)4-6(2)9-5/h13H,7-8H2,1-6H3;3-4H,1-2H3.
What are the key properties of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine?
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine has a molecular weight of 478.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;4-iodo-2,6-dimethylpyridine is sourced from PubChem (CID 70352199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).