2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine

C14H27N3O — CID 79182793

IUPAC2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine
SMILESCCC1C2CNCC2CN1CC1CN(C)CCO1
InChIInChI=1S/C14H27N3O/c1-3-14-13-7-15-6-11(13)8-17(14)10-12-9-16(2)4-5-18-12/h11-15H,3-10H2,1-2H3
InChIKeyIWMREWNNIWCKDH-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.25
Rot. Bonds3

About 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine

2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine (PubChem CID 79182793) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine
PubChem CID79182793
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine
SMILESCCC1C2CNCC2CN1CC1CN(C)CCO1
InChIInChI=1S/C14H27N3O/c1-3-14-13-7-15-6-11(13)8-17(14)10-12-9-16(2)4-5-18-12/h11-15H,3-10H2,1-2H3
InChIKeyIWMREWNNIWCKDH-UHFFFAOYSA-N
XLogP0.25
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine?
The IUPAC name of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine (CID 79182793) is 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine?
The canonical SMILES for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine is CCC1C2CNCC2CN1CC1CN(C)CCO1.
What is the InChIKey of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine?
The InChIKey is IWMREWNNIWCKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-3-14-13-7-15-6-11(13)8-17(14)10-12-9-16(2)4-5-18-12/h11-15H,3-10H2,1-2H3.
What are the key properties of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine?
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine has a molecular weight of 253.39 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methylmorpholine is sourced from PubChem (CID 79182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).