5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H28N2O2 — CID 66207982

IUPAC5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CC1COC2(CCCC2)O1
InChIInChI=1S/C16H28N2O2/c1-2-15-14-8-17-7-12(14)9-18(15)10-13-11-19-16(20-13)5-3-4-6-16/h12-15,17H,2-11H2,1H3
InChIKeyHDCHMXJUJQYVJZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.60
Rot. Bonds3

About 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207982) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207982
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CC1COC2(CCCC2)O1
InChIInChI=1S/C16H28N2O2/c1-2-15-14-8-17-7-12(14)9-18(15)10-13-11-19-16(20-13)5-3-4-6-16/h12-15,17H,2-11H2,1H3
InChIKeyHDCHMXJUJQYVJZ-UHFFFAOYSA-N
XLogP1.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207982) is 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CC1COC2(CCCC2)O1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is HDCHMXJUJQYVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-2-15-14-8-17-7-12(14)9-18(15)10-13-11-19-16(20-13)5-3-4-6-16/h12-15,17H,2-11H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 280.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).