1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one

C14H26N2O — CID 66242522

IUPAC1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C14H26N2O/c1-5-6-10(2)13(17)16-9-11-7-15-8-12(11)14(16,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyHVHJALHMVCGYDQ-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.88
Rot. Bonds3

About 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one (PubChem CID 66242522) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one
PubChem CID66242522
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C14H26N2O/c1-5-6-10(2)13(17)16-9-11-7-15-8-12(11)14(16,3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyHVHJALHMVCGYDQ-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2,3-dimethylbutan-1-one
CID 66244795
ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
CID 66241716
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
CID 66242144
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-propylpropanamide
CID 66242143
5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208204
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N,N-di(propan-2-yl)acetamide
CID 66244844
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103165034
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
CID 66244408
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
CID 66243746
5-butan-2-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208787
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66242923
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(oxan-4-yl)methanone
CID 66241690

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one (CID 66242522) is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one is CCCC(C)C(=O)N1CC2CNCC2C1(C)C.
What is the InChIKey of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one?
The InChIKey is HVHJALHMVCGYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-5-6-10(2)13(17)16-9-11-7-15-8-12(11)14(16,3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one?
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one has a molecular weight of 238.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one is sourced from PubChem (CID 66242522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).