methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate

C12H19NO5 — CID 43423946

IUPACmethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate
SMILESCCCC(C)(NC(=O)C1=COCCO1)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-12(2,11(15)16-3)13-10(14)9-8-17-6-7-18-9/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyPTFVEFLQAOAKLQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.72
Rot. Bonds5

About methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate

methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate (PubChem CID 43423946) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate
PubChem CID43423946
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate
SMILESCCCC(C)(NC(=O)C1=COCCO1)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-12(2,11(15)16-3)13-10(14)9-8-17-6-7-18-9/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyPTFVEFLQAOAKLQ-UHFFFAOYSA-N
XLogP0.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate (CID 43423946) is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate is CCCC(C)(NC(=O)C1=COCCO1)C(=O)OC.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate?
The InChIKey is PTFVEFLQAOAKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-5-12(2,11(15)16-3)13-10(14)9-8-17-6-7-18-9/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate?
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate has a molecular weight of 257.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoate is sourced from PubChem (CID 43423946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).