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

C18H34N2 — CID 66207709

IUPAC5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H34N2/c1-5-17-16-11-19-10-13(16)12-20(17)15-8-6-14(7-9-15)18(2,3)4/h13-17,19H,5-12H2,1-4H3
InChIKeyXWDWOUFUMQZBSJ-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.52
Rot. Bonds2

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

5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207709) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207709
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H34N2/c1-5-17-16-11-19-10-13(16)12-20(17)15-8-6-14(7-9-15)18(2,3)4/h13-17,19H,5-12H2,1-4H3
InChIKeyXWDWOUFUMQZBSJ-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207709) is 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XWDWOUFUMQZBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2/c1-5-17-16-11-19-10-13(16)12-20(17)15-8-6-14(7-9-15)18(2,3)4/h13-17,19H,5-12H2,1-4H3.
What are the key properties of 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 278.48 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).