5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H30N2 — CID 66208204

IUPAC5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCC(CCC)N1CC2CNCC2C1(C)C
InChIInChI=1S/C15H30N2/c1-5-7-13(8-6-2)17-11-12-9-16-10-14(12)15(17,3)4/h12-14,16H,5-11H2,1-4H3
InChIKeyKEIFOMUQONMDFQ-UHFFFAOYSA-N
MW238.42 g/mol
LogP2.88
Rot. Bonds5

About 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66208204) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66208204
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCC(CCC)N1CC2CNCC2C1(C)C
InChIInChI=1S/C15H30N2/c1-5-7-13(8-6-2)17-11-12-9-16-10-14(12)15(17,3)4/h12-14,16H,5-11H2,1-4H3
InChIKeyKEIFOMUQONMDFQ-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66208204) is 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCCC(CCC)N1CC2CNCC2C1(C)C.
What is the InChIKey of 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KEIFOMUQONMDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2/c1-5-7-13(8-6-2)17-11-12-9-16-10-14(12)15(17,3)4/h12-14,16H,5-11H2,1-4H3.
What are the key properties of 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 238.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).