N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide

C12H20N2O4 — CID 7647063

IUPACN'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C12H20N2O4/c1-2-13-10(15)11(16)14-7-9-8-17-12(18-9)5-3-4-6-12/h9H,2-8H2,1H3,(H,13,15)(H,14,16)/t9-/m0/s1
InChIKeyIQRHHHDIJXNULS-VIFPVBQESA-N
MW256.30 g/mol
LogP-0.08
Rot. Bonds3

About N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide

N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide (PubChem CID 7647063) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide.

Molecular Properties

Compound NameN'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
PubChem CID7647063
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC NameN'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C12H20N2O4/c1-2-13-10(15)11(16)14-7-9-8-17-12(18-9)5-3-4-6-12/h9H,2-8H2,1H3,(H,13,15)(H,14,16)/t9-/m0/s1
InChIKeyIQRHHHDIJXNULS-VIFPVBQESA-N
XLogP-0.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide?
The IUPAC name of N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide (CID 7647063) is N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide.
What is the SMILES notation for N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide?
The canonical SMILES for N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide is CCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1.
What is the InChIKey of N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide?
The InChIKey is IQRHHHDIJXNULS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-2-13-10(15)11(16)14-7-9-8-17-12(18-9)5-3-4-6-12/h9H,2-8H2,1H3,(H,13,15)(H,14,16)/t9-/m0/s1.
What are the key properties of N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide?
N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide has a molecular weight of 256.30 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide is sourced from PubChem (CID 7647063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).