4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H26N2O — CID 66209078

IUPAC4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCOCC1
InChIInChI=1S/C14H26N2O/c1-2-14-13-9-15-8-11(13)10-16(14)12-4-3-6-17-7-5-12/h11-15H,2-10H2,1H3
InChIKeyVGMWAENBEVUYQP-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.49
Rot. Bonds2

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

4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209078) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209078
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCOCC1
InChIInChI=1S/C14H26N2O/c1-2-14-13-9-15-8-11(13)10-16(14)12-4-3-6-17-7-5-12/h11-15H,2-10H2,1H3
InChIKeyVGMWAENBEVUYQP-UHFFFAOYSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209078) is 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1CCCOCC1.
What is the InChIKey of 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is VGMWAENBEVUYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-14-13-9-15-8-11(13)10-16(14)12-4-3-6-17-7-5-12/h11-15H,2-10H2,1H3.
What are the key properties of 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 238.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).