(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate

C17H24BrNO4 — CID 154876593

IUPAC(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate
SMILESCCOc1cc(COC(=O)CC2CCC(C)(C)CO2)c(Br)cn1
InChIInChI=1S/C17H24BrNO4/c1-4-21-15-7-12(14(18)9-19-15)10-22-16(20)8-13-5-6-17(2,3)11-23-13/h7,9,13H,4-6,8,10-11H2,1-3H3
InChIKeyVGNMLVMGQQXCQF-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.88
Rot. Bonds6

About (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate

(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate (PubChem CID 154876593) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate.

Molecular Properties

Compound Name(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate
PubChem CID154876593
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Name(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate
SMILESCCOc1cc(COC(=O)CC2CCC(C)(C)CO2)c(Br)cn1
InChIInChI=1S/C17H24BrNO4/c1-4-21-15-7-12(14(18)9-19-15)10-22-16(20)8-13-5-6-17(2,3)11-23-13/h7,9,13H,4-6,8,10-11H2,1-3H3
InChIKeyVGNMLVMGQQXCQF-UHFFFAOYSA-N
XLogP3.88
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5,5-dimethyloxepan-2-yl)acetate
CID 134975696
(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate
CID 123316652
(4-ethoxy-3,5-dimethylphenyl)methyl 2-[(2S)-oxolan-2-yl]acetate
CID 95197435
5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine
CID 114870816
5-bromo-2,4-diethoxypyridine
CID 1236662
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(4,4-dimethyloxan-2-yl)acetate
CID 10375536
5-bromo-2-cyclopropyloxy-4-methylpyridine
CID 118130740
2-chloro-N-[(5,5-dimethyloxan-2-yl)methyl]-N-[(4-methyl-1,2-oxazol-3-yl)methyl]acetamide
CID 166423645
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 118917510
ethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 105366689

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate?
The IUPAC name of (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate (CID 154876593) is (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate.
What is the SMILES notation for (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate?
The canonical SMILES for (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate is CCOc1cc(COC(=O)CC2CCC(C)(C)CO2)c(Br)cn1.
What is the InChIKey of (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate?
The InChIKey is VGNMLVMGQQXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-4-21-15-7-12(14(18)9-19-15)10-22-16(20)8-13-5-6-17(2,3)11-23-13/h7,9,13H,4-6,8,10-11H2,1-3H3.
What are the key properties of (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate?
(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate has a molecular weight of 386.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate is sourced from PubChem (CID 154876593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).